Working Philosophy of this SPREAD SHEET

The working philosophy of this spreadsheet is something like this The spread sheet asks for the following information 1 Tell me what and how many atoms are there in your molecules 2 Tell me what and how many molecules are there on either side of your reaction equation 3 Tell me one or more atoms of which molecules actually contribute to your desired molecule I will give you the following information 1 I will show you whether the reaction stoichiometry is balanced or not 2 I will show the mass balance for the reaction both in terms of mass and also the atom count 3 I will calculate the atom economy for two different conditions a) all reactants and reagents included in reaction input which convert into products or byproducts in reaction as well as workup irrespective of whether any of their constituents atoms get incorporated into the product molecule This is Atom economy at "synthesis level" based on overall reaction stoichiometry b) only reactants and reagents whose constituent atoms contribute to product molecule are included Atom economy at "reaction level" based on reaction stoichiometry leading to desired molecule

Assessment of the effect of an reaction on the environment

Working Methodology of this SPREAD SHEET

Filling and Sorting Reactants and Products Info 1 Enter the name of the molecule and enter the number of atoms in that molecule in the columns specified for each atom to the extreme right side in the same row. This makes up the database for molecule names and molecular weight to be used for computations. 2 After entering information of all required molecules sort the entire table in alphabetical order from A-Z using sort function available from name column just leaving out the "S.No" column Working with spread sheet 1 Enter only the fields colored in yellow. All other colored cells contain formulae and are not to manually filled. 2 Enter the name of the molecule as appearing in the sheet Reactants & Products Info or take the name directly from the cell in the Reactants & Products Info by copying . (Note: do not copy cell directly as it would change the Format of the cell) Since the list is sorted alphabetically it would be easy to find the required molecule 3 Enter the number of molecules participating in the reaction under the corresponding column. It is necessary to include the by products formed in the reaction in the Reactants & Products Info to access molecular weight and molecular formula information automatically into the cells. Your sum total under the columns "total input into RXN" and "total output from RXN" will match only if you have entered the correct stoichiometric coefficients and included all species participating in the overall reaction representing the complete chemical transformation of all substances used in the reaction. Hence you can check if you have missed any species or entered incorrect stoichiometric ratios. The "atom balance for the stoichiometry" to the right side of main computation table will indicate which atom groups are to be balanced if any. This has to be checked even if the mass on both input and output sides of main computation table is balanced. The row named "difference" will have all zeroes if the reaction is perfectly balanced 4 Under the column named "Consideration" on the Input side of computation table type "Y" if that species is considered to contribute to the desired molecule by incorporating atleast one or all of its atoms. Under the column named "Consideration" on the Output side of computation table type "Y" if that species is considered to be the desired product from the reaction

Customizing this SPREAD SHEET

This sheet can be customized to expand for number of reacting species in a stage or number of stages in a scheme depending on requirement as in any spreadsheet, but the following guidelines may be followed to avoid errors How is the Sheet designed This sheet has been designed with upto eight stages in consideration and upto 5 reacting species and generating equal number of reaction products This number - both stages and species can be increased or decreased to suit the specific use and make the sheet presentable and printable Reducing number of stages or species in a stage If the number of stages or species are less than what are provided in the spreadsheet, simply hide the unused rows and do not delete the rows. Doing so will effect the cells containing formulae involving such cells. For example, in the table for atom balance, the sum of respective atoms in all reacting species involves all the five rows alotted. Deleting rows will return an error regarding absence of reference cells. Increasing number of stages or species in a stage If the number of stages are more copy and paste the entire module of computation of one stage for each extra stage. Correct the formula for "total" for both input and output in the table "atom balance for the stoichiometry" For this the formula in the first column of the table can be corrected and dragged along the row selecting the corrected cell. This will change the format of the all remaining cells to the first corrected cell. The format can again be changed by copying from the corresponding row of previous table, selecting paste special by right click, selecting formats and pasting. If the species are more than five either in reaction input or output, a row can be inserted for both input and output. For easy correction of formulae, insert a row just above the last row for both input and output as visualized in the table "atom balance for the stoichiometry" The freshly created row will not have formulae and hence copy the formulae from the row just above it and paste or else create it by selecting the entire row and pressing Ctrl+D. Correct the formula for "total" for both input and output in the table "atom balance for the stoichiometry" to include for the freshly created rows. Color schemes Yellow color is used for manual inputs in main computation table Light blue color boxes are for computation and contain formulae in main computation table Yellow color boxes are used for showing number of atoms of input molecules in "atom balance for the stoichiometry" Light blue color boxes are used for showing number of atoms of input molecules in " atom balance for the stoichiometry" The colors of letters are either to show the correspondence or comparison and used especially in the calculated results Sum of both input and output of reaction are given in red colored letters. Atom Economy at Synthesis level is given in red Atom Economy at Reaction level is given in blue The table,"atom balance for the stoichiometry" contains color schemes of cells and text as designated to the corresponding elements in the "Reactant and Products" Info sheet Table for Overall Atom Economy of scheme All the species appearing on both sides of the stoichiometric equation and as many as they times they occur be copied or linked to the overall table The number of rows may be added by inserting or deleted as per the requirement depending on the number of reacting species and those generated as products. Also the stoichiometric coefficients as represented in each stage be copied beside the corresponding species on both input and output side. Also the responses for the column "consideration", "y" or "n" be copied as it for all the species from each stage. The number of molecules for all intermediates is symbolically put as zero (0) on both sides as they cancel out each other in the overall reaction. Hence the column "consideration" can be left out for these species without filling. Note for correcting stoichiometric ratios in Overall Atom Economy of scheme If the stoichiometric coefficient of an KSM / Intermediate product / Product for a reaction is other than "1", all other stoichiometric coefficients of that stage should increased or decreased by multiplying or dividing with that value in the "Overall Atom Economy" table such that the stoichiometric coefficient for the Intermediate product or product in that stage becomes "1"

For more information contact iskswaroop@gmail.com I. S. Kanti Swaroop, M.Tech (Chemcial Engg), Process Engineer

Read me

Space below is for representing the schematic of reaction chemistry preferable using Chemdraw software or an equivalent
(Go further below of Row number 40 to see the table for stoichimetry balance)

Read me

Stage Wise

INPUT
Molecular Formula Molecular Weight 39.997109 36.460940
Number of Molecules participating in RXN

OUTPUT
Total input into RXN 40.00 36.46
Input which is actually considered part of final product
Consideration Consideration

Stage No.

S.No

Reactant / Reagent

Output Molecule(s)

Molecular Formula

Molecular Weight 58.442769 18.015280

Number of Molecules formed

Total output fromRXN 58.44 18.02

Desired Output Molecular Weight 58.44

(Y/N)

(Y/N)

Remarks

1 2

Sodium hydroxide Hydrochloric acid

NaOH HCl

1 1

y y

40.00 36.46

Sodium chloride

NaCl H2O

water

1 1

y n

1
Total 76.46 76.46 76.46 58.44

ATOM ECONOMY (all reactants and reagents included which convert into products or byproducts) ATOM ECONOMY (only reactants and reagents which contribute to product molecule are included)

76.44

76.44

1 2

Carbon Oxygen

C O2

12.010700 31.998800

3 2

36.03 64.00

y y

36.03 64.00

Carbon monoxide carbon dioxide

CO CO2

28.010100 44.009500

2 1

56.02 44.01

y n

56.02

2
Total 100.03 100.03 100.03 56.02

ATOM ECONOMY (all reactants and reagents included which convert into products or byproducts) ATOM ECONOMY (only reactants and reagents which contribute to product molecule are included)

56.00

56.00

3
Total

4
Total

5
Total

6
Total

7
Total

8
Total

INPUT Overall
S.No Reactant / Reagent Molecular Formula Number of Molecular Molecules Total input Weight participatin into RXN g in RXN
Input which is actually considered part of final product
Consideration

OUTPUT
Consideration

Output Molecule(s)

Molecular Formula

Number of Total Molecular Molecules output Weight formed fromRXN

Desired Output Molecular Weight

(Y/N)

(Y/N)

Remarks

Total

Atom balance for the stoichiometry C

Sodium hydroxide Hydrochloric acid 0 0 0 0 0

H
1 1 0 0 0

N
0 0 0 0 0

O
1 0 0 0 0

S
0 0 0 0 0

P
0 0 0 0 0

B
0 0 0 0 0

Si
0 0 0 0 0

Li Na K Mg Ca Al
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

F
0 0 0 0 0

Cl Br
0 1 0 0 0 0 0 0 0 0

I
0 0 0 0 0

Fe Cu Mn Cr Ag Pd Mo Pb Zn Sn
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

INPUT

OUTPUT

Total Sodium chloride water

0
0 0 0 0 0

2
0 2 0 0 0

0
0 0 0 0 0

1
0 1 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

1
1 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

1
1 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output) Carbon Oxygen

INPUT

0 0
1 0 0 0 0

2 0
0 0 0 0 0

0 0
0 0 0 0 0

1 0
0 2 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

1 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

1 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

Total Carbon monoxide

OUTPUT

3
1 1 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

4
1 2 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

carbon dioxide

Total Difference (Input - Output)

3 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

4 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
3 OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
4 OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
5 OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
6 OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
7 OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

0 0
0 0 0 0 0

INPUT

Total
OUTPUT

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

0
0 0 0 0 0

Total Difference (Input - Output)

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

0 0

READ ME
1 2 3 4 5 6 7 8 9 12 13
14 Mol Wt from Literature No Yes 264.12

S.No

Name

Abbreviated Name(s)

Acronym

CAS No.

Formula

Molecular Weight
98.9591600 264.3153600 234.3770400 205.3391200 85.0614200 60.0950200 173.1680800 212.2008200 290.3972400 276.4137200 312.4674200 176.2117800 174.1959000 60.0519600 102.0886400 41.0519200 78.4976200 126.1531000 133.3405386 78.0035586 53.4914600 35.0458000 107.1530600 61.8330200 117.1700000 13.8348200 12.0107000 44.0095000 28.0101000 119.3776400 84.9325800 74.1216000 101.1900000 78.1334400 46.0684400 88.1051200 167.0011800 130.1848600 86.1753600 86.1753600 36.4609400 2.0158800 27.0253400 1.0079400 34.0808800 33.0299200 102.1747600 37.9542986 23.9483400 133.8454700

Density State (g/cc)

1.2351 1.2370 Liquid

Remarks

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50

1,2-dichloroethane 18-crown-6-ether 2-(4-octylphenyl)ethanol 2,6-di-tert-butyl-4-methylpyridine 2-Cyanoacetic acid 2-Propanol 2-Vinylisoindoline-1,3-dione 3-Methoxyacenaphthylene-1,2dione 4-octanoylphenethyl acetate 4-octylphenethyl acetate 4-octylphenethyl methanesulfonate 7-Methoxy-1-tetralone 7-Methoxynaphthalen-1-ol Acetic acid Acetic anhydride Acetonitrile Acetyl chloride Allyl methacrylate Aluminium Chloride (Anhydrous) Aluminium Hydroxide Ammonium Chloride Ammonium Hydroxide Benzylamine Boric Acid Boron Trichloride Boron Trihydride Carbon Carbon Dioxide Carbon Monoxide Chloroform Dichloromethane Diethylether Diisopropylamine Dimethyl sulfoxide Ethanol Ethyl Acetate Ethyl bromoacetate Heptanoic Acid Hexane hexanes Hydrochloric Acid Hydrogen Hydrogen Cyanide Hydrogen Ion Hydrogen Sulfide Hydroxylamine Isopropyl ether Lithium Aluminium Hydride Lithium Hydroxide Lithium Iodide

EDC

DCE

Ethylene dichloride

107-06-2 17455-13-9

C2H4Cl2 C12H24O6 C16H26O C14H23N

Liquid FNM-001-03. Info not available 1.0550 Liquid

No Yes Yes Yes Yes 205.34 85.06 60.10 173.17 212.20

DTBMP 372-09-8 IPA Isopropanol

NCCH2COOH C3H8O C10H7NO2 C13H8O3 C18H26O3 C18H28O2 C17H28SO3

AGM-PAT-03-KSM Yes FNM-001-01, KSM for Fingolimod Scheme-1. Info No not available No Liquid FNM-001-02. Info not available

Liquid

Liquid FNM-001-04. Info not available 1.0990 Liquid AGM-PAT-01-KSM

AGM-PAT-02-KSM

No No Yes Yes Yes 174.20 60.05 102.09 41.05

7-methoxy-3,4dihydronaphthalen-

6836-19-7

C11H12O2 C11H10O2 C2H4O2 C4H6O3

methyl cyanide; cyanomethane; ethyl Ethanoyl chloride Aluminium Chloride

75-05-8 75-36-5 96-05-9 7446-70-0

C2H3N CH3COCl C7H10O2 AlCl3 Al(OH)3 NH4Cl NH4OH C7H9N H3BO3 BCl3 BH3 C CO2 CO CHCl3 CH2Cl2 C4H10O C6H15N C2H6OS C2H5OH C4H8O2 C4H7O2Br C7H14O2 C6H14 HCl H2 HCN H+ H2S

Liquid 1.1040 0.9300 ## ## Liquid Solid

Yes No Yes No No No No

126.15

1-Phenylmethanamine, 100-46-9 Aminotoluene

0.9810

Liquid

Yes Yes Yes No No No Yes

107.15 61.83 13.83

Borane

13283-31-3

119.38 74.12
101.19

MDC DIPA DMSO EA

DCM

Methylene dichloride

75-09-2

1.3260

Liquid

No Yes Yes Yes No

78.13

Ethyl ethanoate
(Ethoxycarbonyl)methyl bromide, Antol

141-78-6 105-36-2 111-14-8 110-54-3 7647-01-0

0.8950 1.5100 0.9181 0.6548 1.1800

Liquid Liquid Liquid Liquid Liquid 36 - 38% w/w Assay Aq. Solutin. Gas

No No

Enanthic acid; Oenanthic acid; nHeptylic acid; nHeptoic acid n-Hexane Muriatic Acid, Hydrogen Chloride

Yes

130.18

No No No No Yes No No 27.03

Azanol, Hydroxyazane, Hyponitrous acid, Oxammonium

7803-49-8

NH2OH C6H14O LiAlH4 LiOH LiI

1.2100

Solid

Decomposes at B.Pt

No Yes 102.18

Diisopropyl ether LAH 16853-85-3 10377-51-2

0.9170 4.0760

Solid Solid

Decomposes at M.Pt

No No No

51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81

Methanesulfonyl chloride Methanol N,N-DIISOPROPYLETHYLAMINE Octanoyl Chloride oxoborane Oxygen Pentane Phenyl ethylacetate Phosphoric Acid Phosphorus pentoxide Polyphosphoric Acid Potassium Carbonate Potassium Pthalimide Propyl methacrylate Pthalic acid pthalimide p-Toluene Sulfonic Acid p-Tolune Sulfonyl Chloride Pyridine Pyridine.HCl Salt Raney Nickel Sodium acetate Sodium amide Sodium Bicarbonate Sodium Borohydride Sodium Hydroxide Sodium isopropoxide sodium trimethoxy borohydride Sulfur Sulfur dioxide Tetrahydrofuran

MSA MeOH DIPEA

Mesyl chloride Methyl Alochol Capryloyl chloride

124-63-0 67-56-1 111-64-8

2-Phenylethyl acetate

109-66-0 103-45-7 1314-56-3 8017-16-1 584-08-7 1074-82-4

CH3ClO2S CH4O C8H19N C8H15ClO HBO O2 C5H12 C10H12O2 H3PO4 P4O10 H6P4O13 K2CO3 C8H4KNO2 C7H12O2 C8H6O4 C8H5NO2 C7H8O3S C7H7ClO2S C5H5N C5H5N.HCl C2H3NaO2 NaNH2

114.5513200 32.0418600 129.2431600 162.6571000 27.8183400 31.9988000 72.1487800 164.2010800 97.9951820 283.8890480 337.9348880 138.2055000 185.2211600 128.1689800 166.1308400 147.1308000 172.2016200 190.6472800 79.0999000 115.5608400

1.4800 0.7918 0.9530

Liquid Liquid Liquid

No No Yes No No No 129.25

0.6260 1.0340 1.8850 2.3900 2.1000 2.2900

Liquid Liquid

No No Yes 98.00

Phosphoric anhydride PPA Potash

Solid

Sublimes at B.Pt

No Yes Yes 337.93 138.21 185.22 128.17 166.14 147.13 172.20

Solid

Yes Yes Yes

Solid Solid Solid

Yes Yes

p-TSA p-TsCl

TsOH Tosylic acid, tosic acid 104-15-4 TsCl Tosyl Chloride, 4Toluenesulfonyl chloride 98-59-9

Yes Yes No Catalyst #VALUE! Yes Yes

190.65 79.10

82.0337893 39.0123493 84.0066093 37.8325293 39.9971093 82.0768493 127.9104693 32.0650000 64.0638000 72.1057200 2.1730 Solid

82.03 39.01

sodium hydrogen carbonate Caustic Soda

144-55-8

NaHCO3 NaBH4 NaOH NaO(C3H7) NaBH(OCH3)3 S SO2 C4H8O

No Yes 37.83

1310-73-2

2.1300

Solid

No No No

1.9950 0.8892

Solid Liquid

No No No

THF

1,4-epoxybutane sulfurous oxychloride, sulfurous dichloride, sulfinyl chloride, sulfinyl dichloride, dichlorosulfoxide

109-99-9

82

Thionyl Chloride

7719-09-7

SOCl2

118.9704000

1.6380

Liquid

No

83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100

Triethylamine Triethylamine.HCl Salt Triethylsilane Triflic Acid Triflic Anhydride Trifluoroacetic acid Trifluoroacetic anhydride Triphenylphosphine palladium Tripropoxy borate TsOK Salt Water Zinc Zinc Bromide Zinc Chloride Zinc Hydroxide Sodium Methoxide 2-Acetyl-6-Methoxy napthalene Sodium chloride

TEA

N,N-Diethylethanamine 121-44-8

C6H15N C6H15N.HCl C6H16Si CF3SO3H C2F6O5S2 C2F3O2H C4F6O3 C72H60P4Pd B(OC3H7)3 CH3C6H4SO3K H2O Zn ZnBr2 ZnCl2 Zn(OH)2 NaOCH3 C13H12O2 NaCl

101.1900000 137.6509400 116.2767400 150.0770496 282.1388192 114.0233496 210.0314192 1155.5618480 188.0722400 210.2919800 18.0152800 65.4090000 225.2170000 136.3150000 99.4236800 54.0236893 200.2331800 58.4427693

0.7260

Liquid

No No

TES

617-86-7 Trifluoromethanesulfon ic acid Trifluoromethanesulfon ic anhydride trifluoroethanoic acid, 76-05-1 perfluoroacetic acid 407-25-0 Pd(PPh3)4, Tetrakis Palladium

0.7280 1.6960

Liquid

No Yes Yes 150.08 282.14

TFA TFAA

1.4800 1.4870

Liquid Liquid

No No Yes No No 1155.56

1.0000

Liquid

No No No No No

NaOMe 2-AMN

solid

No No No

101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150

#VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!

C 12.0107

H 1.00794

N 14.0067

O 15.9994

P 30.973762

Si 28.0855

Detailed Molecular Formula Li Na K Mg Ca Al F Cl Br I 22.9897693 26.9815386 18.9984032 126.90447 39.0983

Fe Cu Mn Cr Ag Pd Mo Pb Zn Sn 54.938045 107.8682 51.9961

32.065

10.811

24.305

40.078

35.453

79.904

55.845

63.546

106.42

65.409

2 4 12 24 16 26 14 23 3 3 10 13 3 8 7 8

2 6 1 1 1 1 2 1 2 3 3 2 3 2 2 2 3 1 1 2 3 1 1 1 1 3 1 1 1 1 1 1 3 1 1

18 26 18 28 17 28 11 12 11 10 2 4 2 2 7 4 6 3 3 10 3 4 5 9 3 3 1 1 1 1 1 4 6 2 2 4 4 7 6 6

2 1 1 2 10 15 6 6 8 7 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 2 2 2 1

2 1 1 2 3

14 4 1

118.71

6.941

95.94

207.2

1 1 8 8

3 4 19 15 1

2 1 1 1 1 2 2 4 10

1 1

5 12 10 12 3

1 4 4 2 1

6 1 8 7 8 8 7 7 5 5 2 1 4 12 6 5 8 7 5 6 3 2 1 4 1 7 10

13 3 1 2 2 4 1 2 3 2 1 1 2 1 3 1 1

1 1 1 1 1 1 1 3 2 1 1 1 1 1 1 1

3 3

6 6 6 1 2 2 4

15 16 16 1

1 1 1 3 5 1 2 3 6 3 6 4 3 3 1 1 1 1 1 1 1 1 1 1

2 3

72 60 9 7 21 7 2

2 2 2 1 3 13 12 2 1 2 1 1 1