4-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase编号: 814259
• 分子式: C6H3F3O2S
• 平均质量: 196.1470296
• 单一同位素质量: 195.980585
• SMILES: s1c(cc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3O2S/c7-6(8,9)3-1-4(5(10)11)12-2-3/h1-2H,(H,10,11)
• InChIKey: ZXPTVJAKAVUHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-(trifluoromethyl)thiophene-2-carboxylic acid
• 别名: 4-(trifluoromethyl)thiophene-2-carboxylic acid

登记号

• CAS号: 1196153-55-5

理论计算性质

• Acid pKa: 3.323155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26069942
• LogD (pH = 7.4): -0.9995342
• Log P: 2.4215586
• 摩尔折射率: 36.1778 cm^3
• 极化性: 13.006427 Å^3
• 极化表面积: 37.3 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%