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Methyl benzenesulfonate

Methyl benzenesulfonate structure

CAS No:
80-18-2
Formula:
C7H8O3S
Chemical Name:
Methyl benzenesulfonate
Synonyms:
Benzenesulfonic acid,methyl ester;Methyl benzenesulfonate;20ND3-5;NSC 3214;Methyl besylate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

clear colourless to slightly brown liquid

Methyl benzenesulfonate Basic Attributes

Molecular Weight：

172.2

Exact Mass：

172.20

BRN：

908448

EC Number：

201-256-8

UNII：

69X50842RM

NSC Number：

3214

DSSTox ID：

DTXSID5052549

HScode：

29051990

Characteristics

PSA：

51.8

XLogP3：

1.2

Appearance：

Clear colorless to slightly yellow Liquid

Density：

1.3±0.1 g/cm3

Melting Point：

149 °C

Boiling Point：

278-280 °C

Flash Point：

143 °C

Refractive Index：

1.522

Water Solubility：

Miscible with chloroform, methanol, ethanol and ether. Immiscible with water.

Storage Conditions：

Refrigerator

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

3265

wgk germany：

hazard class code：

34-22-43

safety instructions：

28A-26-45-36/37/39

RTECS Number：

DB7151000

Marks：

C,Xi

Hazard note：

Irritant/Corrosive

Precautionary statement(s)：

P201, P202, P260, P261, P264, P270, P272, P280, P281, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P321, P330, P333+P313, P363, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (96.15%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P272, P280, P281, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P321, P330, P333+P313, P363, P405, and P501|Aggregated GHS information provided by 78 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 42 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Methyl benzenesulfonate Use and Manufacturing

Methods of Manufacturing

It is made from chlorosulfonic acid, benzene and methanol through chlorosulfonation and esterification reaction. The esterified product is distilled under reduced pressure to produce a product with a content greater than 97%. Raw material consumption quota: chlorosulfonic acid (95%) about 3400kg/t, benzene 900kg/t, methanol 700kg/t.

Uses

A sulfonate ester as potential genotoxic impurity in drug substances.

Manufacturing Info：

Benzenesulfonic acid, methyl ester: ACTIVE

Computed Properties

Molecular Weight:172.20
XLogP3:1.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:172.01941529
Monoisotopic Mass:172.01941529
Topological Polar Surface Area:51.8
Heavy Atom Count:11
Complexity:196
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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