2-(2-methylphenyl)benzoic acid

• ChemBase编号: 143898
• 分子式: C14H12O2
• 平均质量: 212.24388
• 单一同位素质量: 212.08372962
• SMILES: Cc1ccccc1c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C14H12O2/c1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: GOAWMKUDICJPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)benzoic acid
• IUPAC传统名: 2-(2-methylphenyl)benzoic acid
• 别名: 2′-Methylbiphenyl-2-carboxylic acid; 2'-methylbiphenyl-2-carboxylic acid

登记号

• CAS号: 7111-77-5
• MDL号: MFCD03425974
• PubChem SID: 162238115
• PubChem CID: 6424523

理论计算性质

• Acid pKa: 3.6776254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9710546
• LogD (pH = 7.4): 0.47712597
• Log P: 3.7914755
• 摩尔折射率: 63.4916 cm^3
• 极化性: 25.412527 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H12O2

详细说明

Sigma Aldrich - CBR00346

Other Notes
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