2,4,6-trichlorobenzoic acid

• ChemBase编号: 89752
• 分子式: C7H3Cl3O2
• 平均质量: 225.45652
• 单一同位素质量: 223.91986238
• SMILES: O=C(c1c(cc(cc1Cl)Cl)Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: RAFFVQBMVYYTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichlorobenzoic acid
• IUPAC传统名: 2,4,6-trichlorobenzoic acid
• 别名: 2,4,6-三氯苯甲酸; 2,4,6-Trichlorobenzoic acid; 2,4,6-Trichlorobenzoic acid 99%; 2,4,6-Trichlorobenzoic acid

登记号

• CAS号: 50-43-1
• MDL号: MFCD00060699
• Beilstein号: 1874127
• PubChem SID: 162076608; 24861240
• PubChem CID: 5764

理论计算性质

• Acid pKa: 2.069053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2664122
• LogD (pH = 7.4): -0.07970079
• Log P: 3.4429626
• 摩尔折射率: 47.7286 cm^3
• 极化性: 18.552807 Å^3
• 极化表面积: 37.3 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: 160-164 °C(lit.); 160-164°C; 162-164°C

安全信息

• 保存注意事项: Irritant
• RTECS编号: DH8050000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 94%; 95+%
• 线性分子式: Cl3C6H2CO2H

详细说明

Sigma Aldrich - 344281

包装
10 g in poly bottle
Application
Reactant involved in:
• Active-sodium-promoted reductive cleavage of halogenated benzoic acids1
• Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists2
• Flame retardant monomer synthesis3
• Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals4
• Solid-phase synthesis of saphenamycin analogs with antimicrobial activity5Cocatalyst for cis-dihydroxylation and epoxidation of alkenes6