2-hydroxy-5-(4-methylphenyl)benzoic acid

• ChemBase编号: 91645
• 分子式: C14H12O3
• 平均质量: 228.24328
• 单一同位素质量: 228.07864424
• SMILES: Oc1c(cc(cc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3,(H,16,17)
• InChIKey: JLOYUQAJKMNTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(4-methylphenyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-(4-methylphenyl)benzoic acid
• 别名: 3-Carboxy-4-hydroxy-4'-methylbiphenyl; 2-Hydroxy-5-(4-methylphenyl)benzoic acid; 2-Carboxy-4-(4-methylphenyl)phenol; 4-(3-Carboxy-4-hydroxyphenyl)toluene; 4-Hydroxy-4'-methyl-[1,1'-biphenyl]-3-carboxylic acid

登记号

• CAS号: 43029-70-5
• MDL号: MFCD00434467
• PubChem SID: 162078344
• PubChem CID: 4613756

理论计算性质

• Acid pKa: 2.7037678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4146391
• LogD (pH = 7.4): 0.6370516
• Log P: 4.1379104
• 摩尔折射率: 65.4725 cm^3
• 极化性: 25.971987 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

分子性质

安全信息

• 保存注意事项: Harmful/Irritant