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

• ChemBase编号: 801558
• 分子式: C9H8ClF3S
• 平均质量: 240.6730296
• 单一同位素质量: 239.9987336
• SMILES: s1c(c(cc1CCl)C1CC1)C(F)(F)F
• Canonical SMILES: ClCc1cc(c(s1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C9H8ClF3S/c10-4-6-3-7(5-1-2-5)8(14-6)9(11,12)13/h3,5H,1-2,4H2
• InChIKey: QPDYYLKNHBEVJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.2649403
• LogD (pH = 7.4): 4.2649403
• Log P: 4.2649403
• 摩尔折射率: 50.9612 cm^3
• 极化性: 18.722029 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%