4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 288911
• 分子式: C8H11F3O3
• 平均质量: 212.1663496
• 单一同位素质量: 212.06602887
• SMILES: O=C(C1CCC(C(F)(F)F)(O)CC1)O
• Canonical SMILES: OC(=O)C1CCC(CC1)(O)C(F)(F)F
• InChI: InChI=1S/C8H11F3O3/c9-8(10,11)7(14)3-1-5(2-4-7)6(12)13/h5,14H,1-4H2,(H,12,13)
• InChIKey: FIUBKGKIMNZJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• 别名: 4-Hydroxy-4-(trifluoromethyl)cyclohexanecarboxylic acid

登记号

• CAS号: 1163729-47-2
• PubChem SID: 180674442
• PubChem CID: 57345813

理论计算性质

• Acid pKa: 4.0114875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11615356
• LogD (pH = 7.4): -1.7702014
• Log P: 1.3823029
• 摩尔折射率: 40.8551 cm^3
• 极化性: 15.592894 Å^3
• 极化表面积: 57.53 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: 95+%; 98%