1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 36707
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: c1c(cc2c(c1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: COYPLDIXZODDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,3-benzodiazole-6-carboxylic acid; 1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3H-1,3-benzodiazole-5-carboxylic acid; 1H-1,3-benzodiazole-5-carboxylic acid
• 别名: 苯并咪唑-5-羧酸; 1H-苯并咪唑-5-羧酸; 1H-Benzimidazole-6-carboxylic Acid; 5-Benzimidazolecarboxylic Acid; 3H-Benzimidazole-5-carboxylic Acid; 3H-Benzo[d]imidazole-5-carboxylic Acid; 5-Carboxybenzimidazole; Benzimidazole-6-carboxylic Acid; Benzimidazole-5-carboxylic acid; 1H-Benzo[d]imidazole-6-carboxylic acid; 1H-Benzimidazole-6-carboxylic acid; 5-Carboxy-1H-benzimidazole; 1H-Benzimidazole-5-carboxylic acid; 1H-benzo[d]imidazole-5-carboxylic acid; 5-Benzimidazolecarboxylic acid

登记号

• CAS号: 15788-16-6
• MDL号: MFCD00011555; MFCD03225617
• Beilstein号: 5686
• PubChem SID: 161000014; 24857875
• PubChem CID: 459456

理论计算性质

• Acid pKa: 2.1411207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34199992
• LogD (pH = 7.4): -1.5537196
• Log P: -0.238399
• 摩尔折射率: 42.2247 cm^3
• 极化性: 16.97081 Å^3
• 极化表面积: 65.98 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
• 外观: Off-White to Pale Yellow Solid
• 熔点: >300 °C(lit.); >300°C; >300°C; >300°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 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: false; 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: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

详细说明

Sigma Aldrich - 296783

包装
5, 25 g in glass bottle

Toronto Research Chemicals - B197020

A benzimidazole derivative that exhibits corrosion inhibiting properties against strong acids.

参考文献

• Popova, A., Bull. Electrochem., 23, 137 (2007)
• Popova, A., et al.: Corros. Sci., 46, 1333 (2007)