4-chloro-2-hydroxybenzoic acid

• ChemBase编号: 7184
• 分子式: C7H5ClO3
• 平均质量: 172.5658
• 单一同位素质量: 171.9927217
• SMILES: c1cc(cc(c1C(=O)O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
• InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-hydroxybenzoic acid
• IUPAC传统名: 4-chloro-2-hydroxybenzoic acid
• 别名: 4-氯水杨酸; 4-Chlorosalicylic acid; 4-Chloro salicylic acid; 2-Hydroxy-4-chlorobenzoic Acid; 4-Chloro-2-hydroxybenzoic Acid; NSC 15816; p-Chlorosalicylic Acid; 4-Chlorosalicylic Acid; 4-Chlorosalicylic acid; 2-Carboxy-5-chlorophenol; 4-Chloro-2-hydroxybenzoic acid

登记号

• CAS号: 5106-98-9
• EC号: 225-829-7
• MDL号: MFCD00002449
• Beilstein号: 2209125
• PubChem SID: 160970491; 24851077
• PubChem CID: 78782

理论计算性质

• Acid pKa: 2.7839396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07350366
• LogD (pH = 7.4): -0.91397643
• Log P: 2.5813081
• 摩尔折射率: 40.0999 cm^3
• 极化性: 15.25501 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid; white powder
• 熔点: 207°C; 209-213°C; 210-212 °C(lit.); 214-217°C; ca 215°C dec.

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36/37; 26-37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 93%; 98%; 99%
• 线性分子式: ClC6H3(OH)CO2H

详细说明

Sigma Aldrich - 183784

包装
5, 100 g in glass bottle

Toronto Research Chemicals - C382005

4-Chlorosalicylic Acid is a metabolite of the herbicide Benthiocarb. 4-Chlorosalicylic Acid shows antifungal activity.

参考文献

• Nakamura, Y. et al.: Agric. Biol. Chem., 41, 1613 (1977)
• Patel, H.S. et al.: J. Macromol. Sci. Chem., A20, 453 (1977)
• Amborabe, B.-E. et al.: Plant Physiol. Biochem., 40, 1051 (1977)