5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene

• ChemBase编号: 801556
• 分子式: C7H6ClF3S
• 平均质量: 214.6357496
• 单一同位素质量: 213.98308353
• SMILES: s1c(c(cc1CCl)C)C(F)(F)F
• Canonical SMILES: ClCc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H6ClF3S/c1-4-2-5(3-8)12-6(4)7(9,10)11/h2H,3H2,1H3
• InChIKey: XPHPGHBSAAELKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene
• IUPAC传统名: 5-(chloromethyl)-3-methyl-2-(trifluoromethyl)thiophene
• 别名: 5-(CHLOROMETHYL)-3-METHYL-2-(TRIFLUOROMETHYL)THIOPHENE

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.9970787
• LogD (pH = 7.4): 3.9970787
• Log P: 3.9970787
• 摩尔折射率: 43.6138 cm^3
• 极化性: 15.839694 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%