2-chloro-3,4,5,6-tetrafluorobenzoic acid

• ChemBase编号: 94104
• 分子式: C7HClF4O2
• 平均质量: 228.5282528
• 单一同位素质量: 227.96011983
• SMILES: OC(=O)c1c(c(c(c(c1Cl)F)F)F)F
• Canonical SMILES: OC(=O)c1c(F)c(F)c(c(c1Cl)F)F
• InChI: InChI=1S/C7HClF4O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• InChIKey: FTLLRNYFQGXOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3,4,5,6-tetrafluorobenzoic acid
• IUPAC传统名: 2-chloro-3,4,5,6-tetrafluorobenzoic acid
• 别名: 2,3,4,5-Tetrafluoro-6-chlorobenzoic acid

登记号

• MDL号: MFCD03425889
• PubChem SID: 162080759
• PubChem CID: 228598

理论计算性质

• Acid pKa: 1.8797202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.46589732
• LogD (pH = 7.4): -0.7193745
• Log P: 2.8056812
• 摩尔折射率: 38.9846 cm^3
• 极化性: 14.234272 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true