methyl benzenesulfonate

• ChemBase ID: 89733
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: S(=O)(=O)(c1ccccc1)OC
• Canonical SMILES: COS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: CZXGXYBOQYQXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl benzenesulfonate
• IUPAC Traditional name: methyl benzenesulfonate
• Synonyms: METHYL BENZENE SULFONATE; Methyl benzenesulfonate; Methyl benzenesulphonate 98%; Benzenesulfonic Acid Methyl Ester; Methyl Besylate; NSC 3214; 20ND3-5; Methyl Benzenesulfonate; 苯磺酸甲酯

Database IDs

• CAS Number: 80-18-2
• EC Number: 201-256-8
• MDL Number: MFCD00014737
• Beilstein Number: 908448
• PubChem SID: 162076589
• PubChem CID: 6630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5321133
• LogD (pH = 7.4): 1.5321133
• Log P: 1.5321133
• Molar Refractivity: 41.1628 cm^3
• Polarizability: 17.022825 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil
• Melting Point: -4°C; -4°C
• Boiling Point: 147-150°C/13mm; 150°C; 280°C
• Flash Point: 143°C; 143°C(289°F)
• Density: 1.269
• Refractive Index: 1.5150; 1.5165

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive/Harmful/Carcinogenic/Mutagenic/Keep Cold
• RTECS: DB7151000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34-43; 22-34-68; R:22
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317; H314-H341-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H8O3S

DETAILS

MP Biomedicals - 05222251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 165956

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - M288890

A sulfonate ester as potential genotoxic impurity in drug substances. It may exert genotoxic effects in bacterial and mammalian cell systems.

REFERENCES

• Eder, E., et al.: Xenobiotica, 12, 831 (1982)
• Li, W., et al.: J. Chromatogr., 1046, 297 (1982)
• Glowienke, S., et al.: Mutat. Res., 581, 23 (1982)
• Colon, I., et al.: J. Pharm. Biomed. Anal., 39, 477 (1982)
• Alkylating agent.