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

• ChemBase编号: 801557
• 分子式: C12H8ClF3S
• 平均质量: 276.7051296
• 单一同位素质量: 275.9987336
• SMILES: s1c(c(cc1CCl)c1ccccc1)C(F)(F)F
• Canonical SMILES: ClCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3S/c13-7-9-6-10(8-4-2-1-3-5-8)11(17-9)12(14,15)16/h1-6H,7H2
• InChIKey: YZXJXLWFXUMNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.1308827
• LogD (pH = 7.4): 5.1308827
• Log P: 5.1308827
• 摩尔折射率: 63.7088 cm^3
• 极化性: 24.64725 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: false

分子性质

产品相关信息

• 纯度: 98%