4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one

• ChemBase编号: 275731
• 分子式: C7H9F3O2
• 平均质量: 182.1403696
• 单一同位素质量: 182.05546419
• SMILES: C(C1(CCC(=O)CC1)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCC(=O)CC1)(F)F
• InChI: InChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h12H,1-4H2
• InChIKey: WQEVHVUXWMPHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
• IUPAC传统名: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
• 别名: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one

登记号

• MDL号: MFCD18917407
• PubChem SID: 164331641
• PubChem CID: 20035142

理论计算性质

• Acid pKa: 11.221498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9803399
• LogD (pH = 7.4): 0.9802753
• Log P: 0.98034066
• 摩尔折射率: 35.2566 cm^3
• 极化性: 13.234651 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

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): -0.529

产品相关信息

• 纯度: 95%