2-chloro-4-hydroxybenzoic acid hydrate

• ChemBase编号: 81219
• 分子式: C7H7ClO4
• 平均质量: 190.58108
• 单一同位素质量: 190.00328638
• SMILES: O=C(c1c(cc(cc1)O)Cl)O.O
• Canonical SMILES: Oc1ccc(c(c1)Cl)C(=O)O.O
• InChI: InChI=1S/C7H5ClO3.H2O/c8-6-3-4(9)1-2-5(6)7(10)11;/h1-3,9H,(H,10,11);1H2
• InChIKey: LVNLXWMDILTYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-hydroxybenzoic acid hydrate
• IUPAC传统名: 2-chloro-4-hydroxybenzoic acid hydrate
• 别名: 2-Chloro-4-hydroxybenzoic Acid Hydrate; 4-Carboxy-3-chlorophenol hydrate; 2-Chloro-4-hydroxybenzoic acid hydrate 98+%

登记号

• CAS号: 440123-65-9
• MDL号: MFCD00045855
• PubChem SID: 162068338
• PubChem CID: 53395443

理论计算性质

• Acid pKa: 3.3894281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16648223
• LogD (pH = 7.4): -1.4836203
• Log P: 1.931308
• 摩尔折射率: 40.0999 cm^3
• 极化性: 15.266879 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 207-209°C

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - C366595

2-Chloro-4-hydroxybenzoic Acidis a benzoic acid derivative used in the preparation of selective 5-HT2C receptor agonists.

参考文献

• Wacker, D.A. et al.: J. Med. Chem., 50, 1365 (2007)