4-hydroxybenzene-1,3-dicarboxylic acid

• ChemBase编号: 170601
• 分子式: C8H6O5
• 平均质量: 182.13024
• 单一同位素质量: 182.02152329
• SMILES: c1cc(c(cc1C(=O)O)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
• InChIKey: BCEQKAQCUWUNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxybenzene-1,3-dicarboxylic acid
• IUPAC传统名: 4-hydroxyisophthalic acid
• 别名: 4-Hydroxy-1,3-benzenedicarboxylic Acid; 4-Hydroxy-m-phthalic Acid; Eupirina; NSC 2445; 4-Hydroxyisophthalic Acid

登记号

• CAS号: 636-46-4
• PubChem SID: 164226511
• PubChem CID: 12490

理论计算性质

• Acid pKa: 2.5390394
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.36607
• LogD (pH = 7.4): -4.7764034
• Log P: 1.6348463
• 摩尔折射率: 42.5513 cm^3
• 极化性: 15.767683 Å^3
• 极化表面积: 94.83 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

• 纯度: 98%

详细说明

Toronto Research Chemicals - H943580

4-Hydroxyisophthalic acid has been proposed as an improvement over aspirin. An impurity of Acetylsalicylic acid (A187780).

参考文献

• Chester, et al.: Nature, 206, 175 (1955)