2-chlorobenzoic acid

• ChemBase编号: 89555
• 分子式: C7H5ClO2
• 平均质量: 156.5664
• 单一同位素质量: 155.99780708
• SMILES: O=C(c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: IKCLCGXPQILATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chlorobenzoic acid
• IUPAC传统名: chlorobenzoate; 2-chlorobenzoic acid
• 别名: 2-氯苯甲酸; NSC 15042; NSC 32737; oO-CHLOROBENZOIC ACID; o-Chlorobenzoic acid; 2-CBA; o-Chlorobenzoic acid; Kyselina o-chlorbenzoova; 2-Chlorobenzoic acid; 2-Chlorobenzoic acid

登记号

• CAS号: 118-91-2
• EC号: 204-285-4
• MDL号: MFCD00002412
• Beilstein号: 907340
• 默克索引号: 142124
• PubChem SID: 24873394; 162076432; 24848210
• PubChem CID: 8374
• CHEBI ID: 30793
• CHEMBL: 115243
• Chemspider ID: 8071
• KEGG ID: C02357
• 维基百科标题: 2-Chlorobenzoic_acid

理论计算性质

• Acid pKa: 3.068039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1653113
• LogD (pH = 7.4): -1.2310627
• Log P: 2.2348733
• 摩尔折射率: 38.119 cm^3
• 极化性: 14.592231 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

• 溶解度: DMSO; Methanol
• 外观: light brown solid; White Solid
• 熔点: 137-139°C; 138-140 °C(lit.); 138-142°C; 138-143°C; 141-144°C; 142°C
• 沸点: 284-286°C; 285°C
• 闪点: 173 °C; 173°C; 173°C(343°F); 343.4 °F
• 密度: 1.54 g/ml; 1.544
• 蒸汽压: 6.6 x 10-4 mm Hg at 25 °C (extrapolated)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: DG4976000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36; 36/37; R:36
• 安全公开号: 26; S:26
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319; H319-H335
• GHS警示性声明: P305 + P351 + P338; P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%; 98+%; 99%
• 级别: analytical standard
• 包装: ampule of 1000 mg
• 线性分子式: ClC6H4CO2H

详细说明

MP Biomedicals - 02150600

Crystalline
Purity: 98%

MP Biomedicals - 05209826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135577

包装
100 g in poly bottle
5 g in glass bottle
2 kg in poly drum
500 g in glass bottle

Toronto Research Chemicals - C364640

The toxicity of halogenated benzoic acids was found to be directly related to the compound's hydrophobicity. Toxicity and quantitative structure-activity relationships of benzoic acids to Pseudokirchneriella subcapitata.

参考文献

• Moore, D., et al.: Environ. Toxicol. Chem., 16, 794 (1997)
• Zhao, Y., et al.: Sci. Total Environ., 216, 205 (1997)
• Fiorentino, A., et al.: J. Agric.Food Chem., 51, 1005 (1997)
• The Ullmann-Goldberg reaction with anilines to give diarylamines can be carried out with Cu powder in water: Synth. Commun., 23, 1447 (1993). The reaction in DMF has been shown to be greatly accelerated by ultrasonic irradiation: Synth. Commun., 19, 2077 (1989). Ullmann-Goldberg reaction with phenols to give diaryl ethers gives improved results with pyridine as a co-catalyst: Synth. Commun., 25, 1077 (1995).