2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde

• ChemBase编号: 801576
• 分子式: C6H2ClF3OS
• 平均质量: 214.5926896
• 单一同位素质量: 213.94669802
• SMILES: s1c(c(cc1C(F)(F)F)C=O)Cl
• Canonical SMILES: O=Cc1cc(sc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3OS/c7-5-3(2-11)1-4(12-5)6(8,9)10/h1-2H
• InChIKey: FGXFAYVCDAFUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde
• IUPAC传统名: 2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde
• 别名: 2-CHLORO-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBALDEHYDE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2465186
• LogD (pH = 7.4): 3.2465186
• Log P: 3.2465186
• 摩尔折射率: 39.4703 cm^3
• 极化性: 14.480536 Å^3
• 极化表面积: 17.07 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%