2-(2,4-dihydroxybenzoyl)benzoic acid

• ChemBase编号: 167778
• 分子式: C14H10O5
• 平均质量: 258.2262
• 单一同位素质量: 258.05282342
• SMILES: c1cc(c(cc1)C(=O)c1c(cc(cc1)O)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O5/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,15-16H,(H,18,19)
• InChIKey: KIEFFPFIBREPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dihydroxybenzoyl)benzoic acid
• IUPAC传统名: 2-(2,4-dihydroxybenzoyl)benzoic acid
• 别名: 2-(2,4-Dihydroxybenzoyl)benzoic Acid; o-β-Resorcyloylbenzoic Acid; DHBBA; 2-(2',4'-Dihydroxybenzoyl)benzoic Acid; 2-Carboxy-2',4'-dihydroxybenzophenone; NSC 14699; NSC 50144; 2',4'-Dihydroxy-2-benzoylbenzoic Acid

登记号

• CAS号: 2513-33-9
• PubChem SID: 162261911
• PubChem CID: 225394

理论计算性质

• Acid pKa: 3.4068444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0495957
• LogD (pH = 7.4): -0.43166095
• Log P: 3.1330512
• 摩尔折射率: 67.8515 cm^3
• 极化性: 25.551144 Å^3
• 极化表面积: 94.83 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

• 溶解度: DMSO; Methanol
• 外观: Brownish Yellow Solid
• 熔点: 202-205°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D451750

A by-product of Fluorescein.

参考文献

• Ames, B., et al.: Mutation Res., 31, 347 (1975)