4-(4-methylbenzoyl)benzene-1,2-diol

• ChemBase编号: 165833
• 分子式: C14H12O3
• 平均质量: 228.24328
• 单一同位素质量: 228.07864424
• SMILES: c1(c(ccc(c1)C(=O)c1ccc(cc1)C)O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(16)8-11/h2-8,15-16H,1H3
• InChIKey: YNUSEKORCRKLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylbenzoyl)benzene-1,2-diol
• IUPAC传统名: 4-(4-methylbenzoyl)benzene-1,2-diol
• 别名: (3,4-Dihydroxyphenyl)(4-methylphenyl)methanone; Denitro Tolcapone

登记号

• PubChem SID: 162259966
• PubChem CID: 23509269

理论计算性质

• Acid pKa: 7.9574423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3373885
• LogD (pH = 7.4): 3.233551
• Log P: 3.3388896
• 摩尔折射率: 65.6365 cm^3
• 极化性: 24.94737 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

详细说明

Toronto Research Chemicals - D231475

An impurity of Tolcapone (T535250).