3-(2-fluorophenyl)benzoic acid

• ChemBase编号: 93923
• 分子式: C13H9FO2
• 平均质量: 216.2077632
• 单一同位素质量: 216.05865775
• SMILES: Fc1c(cccc1)c1cc(ccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: KJRAPRROUUCCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)benzoic acid
• IUPAC传统名: 3-(2-fluorophenyl)benzoic acid
• 别名: 2′-Fluorobiphenyl-3-carboxylic acid; 3-(2-Fluorophenyl)benzaldehyde; 2'-Fluoro-[1,1'-biphenyl]-3-carboxylic acid; 2'-fluorobiphenyl-3-carboxylic acid

登记号

• CAS号: 103978-23-0
• MDL号: MFCD03424610
• PubChem SID: 162080578
• PubChem CID: 2782683

理论计算性质

• Acid pKa: 3.9849784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8968471
• LogD (pH = 7.4): 0.25313354
• Log P: 3.420756
• 摩尔折射率: 58.6668 cm^3
• 极化性: 23.246262 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

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H9FO2

详细说明

Sigma Aldrich - CBR00345

Other Notes
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