propan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 92335
• 分子式: C10H14O3S
• 平均质量: 214.28136
• 单一同位素质量: 214.06636531
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OC(C)C
• Canonical SMILES: CC(OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
• InChIKey: SDQCGKJCBWXRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: isopropyl 4-methylbenzenesulfonate
• 别名: Isopropyl 4-methylbenzenesulphonate; Prop-2-yl 4-methylbenzenesulphonate; Isopropyl toluene-4-sulphonate; Isopropyl 4-methylbenzenesulfonate; 2-Propyl tosylate; 4-Methylbenzenesulfonic Acid 1-Methylethyl Ester; Isopropyl p-Methylbenzenesulfonate; Isopropyl p-Toluenesulfonate; Toluene-4-sulfonic Acid; Isopropyl Ester; Isopropyl p-Tosylate

登记号

• CAS号: 2307-69-9
• MDL号: MFCD00968877
• PubChem SID: 162079033
• PubChem CID: 598985

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8189175
• LogD (pH = 7.4): 2.8189175
• Log P: 2.8189175
• 摩尔折射率: 55.3714 cm^3
• 极化性: 22.449278 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 20°C
• 闪点: >110°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - I873800

Isopropyl p-Tosylate is a sulfonic acid ester, a potentialy alkylating agent. Studies suggest Isopropyl p-Tosylate may exert genotoxic effects in bacterial and mammalian cell systems.

参考文献

• Glowienke, S. et al.: Mutat. Res. Gen. Toxicol. Environ. Mutagen., 581, 23 (2005)
• Sobol, Z. et al.: Mutat. Res. Gen. Toxicol. Environ. Mutagen., 633, 80 (2005)