5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one

• ChemBase编号: 311063
• 分子式: C11H11F3O2
• 平均质量: 232.1990496
• 单一同位素质量: 232.07111425
• SMILES: C(C(F)(F)F)(CC(=O)C)(c1ccccc1)O
• Canonical SMILES: CC(=O)CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C11H11F3O2/c1-8(15)7-10(16,11(12,13)14)9-5-3-2-4-6-9/h2-6,16H,7H2,1H3
• InChIKey: VJAXMKZOQDXQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
• IUPAC传统名: 5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
• 别名: 5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one

登记号

• CAS号: 146801-29-8
• MDL号: MFCD00760733

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1891434
• LogD (pH = 7.4): 2.188648
• Log P: 2.1891496
• 摩尔折射率: 52.2189 cm^3
• 极化性: 19.583885 Å^3
• 极化表面积: 37.3 Å^2