4-chlorobenzoic acid

• ChemBase编号: 3380
• 分子式: C7H5ClO2
• 平均质量: 156.5664
• 单一同位素质量: 155.99780708
• SMILES: OC(=O)c1ccc(Cl)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: XRHGYUZYPHTUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorobenzoic acid
• IUPAC传统名: 4-chlorobenzoic acid
• 别名: 4-氯苯甲酸; 4-Chlorobenzoic acid; 4-Chlorobenzoic Acid; p-Chlorobenzoic Acid; 4-CBA; Mycosid; NSC 143358; NSC 32738; NSC 8444; p-Carboxychlorobenzene; p-Chlorbenzoic Acid

登记号

• CAS号: 74-11-3
• EC号: 200-805-9
• MDL号: MFCD00002531
• Beilstein号: 907196
• 默克索引号: 142125
• PubChem SID: 24873395; 24848211; 24854108; 160966821; 46508956
• PubChem CID: 6318

理论计算性质

JChem

• Acid pKa: 4.0682473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79079455
• LogD (pH = 7.4): -0.8837535
• Log P: 2.2348733
• 摩尔折射率: 38.119 cm^3
• 极化性: 14.578023 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

ALOGPS 2.1

• Log P: 2.22
• LOG S: -2.15
• 溶解度: 1.10e+00 g/l

分子性质

理化性质

• 熔点: 238-241 °C; 238-241 °C(lit.); 238-241°C; 239-243°C
• 沸点: 275°C; 275°C
• 闪点: >110°C; 238 °C; 238°C(460°F); 460.4 °F
• 密度: 1.54; 1.540
• 蒸汽压: 1.85 x 10-03 mm Hg at 25 °C (estimated).

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant; IRRITANT
• RTECS编号: DG4976010
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; R:22-36/37/38
• 安全公开号: 26-36; 26-36/37; S:25-26-36/37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC); 95+%; 98%; 98+%; 99%
• 级别: analytical standard; purum
• 包装: ampule of 1000 mg
• 线性分子式: ClC6H4CO2H

详细说明

MP Biomedicals - 02150602

Purity: 98%

DrugBank - DB03728

Drug information: experimental

Sigma Aldrich - 135585

包装
50, 250 g in poly bottle

Toronto Research Chemicals - C364650

A benzoic acid analogue that showed antifungal activity against strains of Aspergillus flavus, Aspergillus fumigatus and Aspergillus terreus, causative agents of human aspergillosis, in in vitro bioassays. It is used as a preservative.

参考文献

• Rep, M., et al.: J. Biol. Chem., 275, 8290 (2000)
• Jaeger, T., et al.: Biofactors, 27, 109 (2000)
• Kim, J., et al.: Fungal Biology, 114, 817 (2000)