Methyl benzenesulfonate CAS NO.80-18-2

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            
Mol File:    80-18-2.mol                  

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
form     Liquid
color     Clear colorless to slightly yellow
Water Solubility     Miscible with chloroform, methanol, ethanol and ether. Immiscible with water.
BRN     908448
InChIKey    CZXGXYBOQYQXQD-UHFFFAOYSA-N
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     Yes
HazardClass     8
PackingGroup     III
HS Code     29051990
MSDS Information
Provider    Language
Methyl benzenesulfonate    English
ACROS    English
ALFA    English
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.
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