Methyl benzenesulfonate CAS 80-18-2

Introduction：Basic information about Methyl benzenesulfonate CAS 80-18-2, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Methyl benzenesulfonate Basic information

• Product Name: Methyl benzenesulfonate
• Synonyms: AKOS BBS-00004424;20ND3-5;ai3-06624;Methyl ester of benzenesulphonic acid;nsc06624;METHYL BENZENESULFONATE;METHYL BENZENESULPHONATE;BENZENESULFONIC ACID METHYL ESTER
• CAS: 80-18-2
• MF: C7H8O3S
• MW: 172.2
• EINECS: 201-256-8
• Product Categories: Aromatics;Mutagenesis Research Chemicals;Intermediates of Dyes and Pigments;Sulfur & Selenium Compounds;bc0001
• Mol File: 80-18-2.mol

Methyl benzenesulfonate Chemical Properties

• Melting point: -4 °C
• Boiling point: 147-150°C 13mm
• density: 1.3
• refractive index: 1.514-1.516
• Fp: 143 °C
• storage temp.: 2-8°C
• solubility: Chloroform (Sparingly), Methanol (Slightly)
• form: Liquid
• color: Clear colorless to slightly yellow
• Water Solubility: Miscible with chloroform, methanol, ethanol and ether. Immiscible with water.
• BRN: 908448
• InChI: 1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: CZXGXYBOQYQXQD-UHFFFAOYSA-N
• SMILES: COS(=O)(=O)c1ccccc1
• CAS DataBase Reference: 80-18-2(CAS DataBase Reference)
• NIST Chemistry Reference: Benzenesulfonic acid, methyl ester(80-18-2)
• EPA Substance Registry System: Benzenesulfonic acid, methyl ester (80-18-2)

Safety Information

• Hazard Codes: C,Xi
• Risk Statements: 34-22-43
• Safety Statements: 28A-26-45-36/37/39
• RIDADR: 3265
• WGK Germany: 3
• RTECS: DB7151000
• Hazard Note: Irritant/Corrosive
• TSCA: TSCA listed
• HazardClass: 8
• PackingGroup: III
• HS Code: 29051990
• Storage Class: 8A - Combustible corrosive hazardous materials
• Hazard Classifications: Acute Tox. 4 Oral Skin Corr. 1B Skin Sens. 1

Methyl benzenesulfonate Usage And Synthesis

Description

Methyl benzenesulfonate is used as a raw material for the dye and pharmaceutical industries, used as an alkylating agent in organic synthesis for the production of some synthetic dye. It can also be used for the manufacturing the thin-cation exchanger film.

Preparation

Methyl benzenesulfonate is the effective methylating reagent of synthetic multiple organic intermediate, and industry is at present gone up and mainly adopted Phenylsulfonic acid and methyl alcohol to carry out after the esterification essence to steam, this technology starting material costliness, and reaction time is long, and product yield is low. How to get Methyl benzenesulfonate with high yield, scientists have lots of researcher.

Genotoxicity

Methyl benzenesulfonate is a sulfonate ester which acts as a potential genotoxic impurity in drug substances. Further, it exerts genotoxic effects in bacterial and mammalian cell systems. Incompatible with strong oxidizing agents, strong acids and strong bases.

Reaction

V. M. Nesterov and I. E. Chubova prepared theobromine from 3-methylxanthine, methyl benzenesulfonate, which has been used as the methylating agent. To obtain theobromine, 3-methylxanthine is generally methylated with dimethyl sulfate in an aqueous ethanolic solution of caustic potash. However, if in the reaction the pH exceeds 8.0, the methylation of 3-methylxanthine leads to caffeine, which forms a by-product.

Chemical Properties

clear colourless to slightly brown liquid

Uses

A sulfonate ester as potential genotoxic impurity in drug substances.

Uses

Methyl benzenesulfonate is a sulfonate ester which acts as a potential genotoxic impurity in drug substances. Further, it exerts genotoxic effects in bacterial and mammalian cell systems.

Methyl benzenesulfonate Preparation Products And Raw materials

• Raw materials: Chlorosulfonic acid-->Benzyl alcohol-->Benzenesulfonic acid sodium salt-->BENZENEDIAZONIUM,TETRAFLUOROBORATE-->Benzenesulfonyl chloride
• Preparation Products: Atracurium besylate-->2-Butynedioic acid, 1,4-bis(4-methoxyphenyl) ester-->METHYL PHENYL SULFOXIDE-->Trimethylfluorosilane-->METHYL 4-NITROBENZENESULFONATE-->(1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate-->2-(2-carboxyethyl)-1-[(3,4-dimethoxyphenyl)methyl]-,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinolinium benzenesulfonate-->TRIMETHYLSILYLBENZENESULFONATE-->Atracurium Impurity 26 Besylate