2-methylbenzene-1-sulfonamide

• ChemBase编号: 85764
• 分子式: C7H9NO2S
• 平均质量: 171.21686
• 单一同位素质量: 171.03539953
• SMILES: S(=O)(=O)(c1ccccc1C)N
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: YCMLQMDWSXFTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbenzene-1-sulfonamide
• IUPAC传统名: O-methylbenzenesulfonamide
• 别名: 邻甲苯磺酰胺; 邻甲苯磺胺; o-Toluenesulfonamide; 2-Methylbenzenesulfonamide; 2-Methylphenyl Sulfonamide; 2-Tolylsulfonamide; NSC 2185; Toluene-2-sulfonamide; o-Methylbenzenesulfonamide; o-Toluenesulfamide; p-Toluene-2-sulfonamide; o-Toluenesulfonamide; 2-Sulphamoyltoluene; 2-Aminosulphonyltoluene; 2-Methylbenzenesulphonamide; 2-methylbenzene-1-sulfonamide

登记号

• CAS号: 88-19-7
• EC号: 201-808-8; 201-808-0
• MDL号: MFCD00007934
• Beilstein号: 1102362
• PubChem SID: 24855621; 162072880
• PubChem CID: 6924

理论计算性质

• Acid pKa: 10.441607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0926936
• LogD (pH = 7.4): 1.0923486
• Log P: 1.092698
• 摩尔折射率: 43.2571 cm^3
• 极化性: 17.38223 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156°C; 156-158 °C(lit.); 156-158°C
• 沸点: 143-145°C/10mm; 210°C/1mm
• 闪点: 178°C(352°F)

安全信息

• 保存注意事项: Irritant/Carcinogenic
• RTECS编号: XT4900000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 36/37/38-40; 36-40
• 安全公开号: 26; 26-36/37-60
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H319-H351; H351-H315-H319-H335-H303
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 97%; 99%
• 线性分子式: CH3C6H4SO2NH2

详细说明

Sigma Aldrich - 257990

包装
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 257990.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - T535880

o-Toluenesulfonamide is a methylated sulfonamide and a major impurity if Saccharin (S080800). Studies suggest that o-Toluenesulfonamide has potential mutagenic activity.

参考文献

• Stavric, B. et al.: J. Assoc. Offic. Anal. Chem., 57, 678 (1974)
• Ashby, J. et al.: Food Cosm. Toxicol., 16, 95 (1974)
• Eckhardt, K. et al.: Toxicol. Lett., 7, 51 (1974)