methyl benzenesulfonate

• ChemBase编号: 89733
• 分子式: C7H8O3S
• 平均质量: 172.20162
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl benzenesulfonate
• IUPAC传统名: methyl benzenesulfonate
• 别名: 苯磺酸甲酯; METHYL BENZENE SULFONATE; Methyl benzenesulfonate; Methyl benzenesulphonate 98%; Benzenesulfonic Acid Methyl Ester; Methyl Besylate; NSC 3214; 20ND3-5; Methyl Benzenesulfonate

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5321133
• LogD (pH = 7.4): 1.5321133
• Log P: 1.5321133
• 摩尔折射率: 41.1628 cm^3
• 极化性: 17.022825 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colourless Oil
• 熔点: -4°C; -4°C
• 沸点: 147-150°C/13mm; 150°C; 280°C
• 闪点: 143°C; 143°C(289°F)
• 密度: 1.269
• 折射率: 1.5150; 1.5165

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Corrosive/Harmful/Carcinogenic/Mutagenic/Keep Cold
• RTECS编号: DB7151000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 22-34-43; 22-34-68; R:22
• 安全公开号: 26-36/37/39-45; 26-36/37/39-45-60; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H314-H317; H314-H341-H302
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: 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

产品相关信息

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

详细说明

MP Biomedicals - 05222251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 165956

包装
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.

参考文献

• 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.