3-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 259493
• 分子式: C8H11F3O2
• 平均质量: 196.1669496
• 单一同位素质量: 196.07111425
• SMILES: C(C1CC(C(=O)O)CCC1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
• InChIKey: CJMWFGSSEGRSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid
• 别名: 3-(trifluoromethyl)cyclohexane-1-carboxylic acid

登记号

• MDL号: MFCD09813455
• PubChem SID: 164315403
• PubChem CID: 13642468

理论计算性质

• Acid pKa: 4.0852656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0266584
• LogD (pH = 7.4): -0.6536727
• Log P: 2.45447
• 摩尔折射率: 39.2524 cm^3
• 极化性: 14.846275 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

理化性质

• 疏水性(logP): 1.765

产品相关信息

• 纯度: 95%