2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid

• ChemBase编号: 73395
• 分子式: C16H14O4
• 平均质量: 270.27996
• 单一同位素质量: 270.08920893
• SMILES: O=C(c1cc(c(c(c1)C)O)C)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C16H14O4/c1-9-7-11(8-10(2)14(9)17)15(18)12-5-3-4-6-13(12)16(19)20/h3-8,17H,1-2H3,(H,19,20)
• InChIKey: ZCZCMCBHMZQTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid
• IUPAC传统名: 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid
• 别名: 2-Carboxy-3',5'-dimethyl-4'-hydroxybenzophenone 95+%

登记号

• MDL号: MFCD01567298
• PubChem SID: 162038315
• PubChem CID: 2735702

理论计算性质

• Acid pKa: 3.4954932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8170927
• LogD (pH = 7.4): 0.40881202
• Log P: 3.8134592
• 摩尔折射率: 75.953 cm^3
• 极化性: 28.440039 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231-233°C