4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one

• ChemBase编号: 80008
• 分子式: C11H11Cl3O2
• 平均质量: 281.56284
• 单一同位素质量: 279.98246263
• SMILES: O=C(c1ccc(cc1)C)CC(C(Cl)(Cl)Cl)O
• Canonical SMILES: OC(C(Cl)(Cl)Cl)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H11Cl3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3
• InChIKey: ALHKSNFTWYSNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
• IUPAC传统名: 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
• 别名: 4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one

登记号

• MDL号: MFCD00275236
• PubChem SID: 162067128
• PubChem CID: 2775711

理论计算性质

• Acid pKa: 11.602451
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0990021
• LogD (pH = 7.4): 3.0989752
• Log P: 3.0990026
• 摩尔折射率: 67.5283 cm^3
• 极化性: 25.755878 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true