2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

• ChemBase编号: 123555
• 分子式: C9H9ClO3
• 平均质量: 200.61896
• 单一同位素质量: 200.02402183
• SMILES: c1(c(ccc(c1C)O)C(=O)CCl)O
• Canonical SMILES: ClCC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C9H9ClO3/c1-5-7(11)3-2-6(9(5)13)8(12)4-10/h2-3,11,13H,4H2,1H3
• InChIKey: ZRZLXGQTJQSYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethanone
• 别名: 2-chloro-1-(2,4-dihydroxy-3-methylphenyl)ethanone

登记号

• PubChem SID: 162217908
• PubChem CID: 291670

理论计算性质

• Acid pKa: 8.264489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6237864
• LogD (pH = 7.4): 2.5692866
• Log P: 2.624528
• 摩尔折射率: 50.217 cm^3
• 极化性: 18.933563 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