(5-chloro-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 25153
• 分子式: C8H7ClN2O
• 平均质量: 182.60698
• 单一同位素质量: 182.02469053
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CO
• Canonical SMILES: OCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
• InChIKey: NIWRFQPRPJVQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-chloro-1H-1,3-benzodiazol-2-yl)methanol; (6-chloro-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (5-chloro-1H-1,3-benzodiazol-2-yl)methanol; (5-chloro-3H-1,3-benzodiazol-2-yl)methanol
• 别名: (5-Chloro-1H-benzo[d]imidazol-2-yl)methanol; (5-Chloro-1H-benzimidazol-2-yl)methanol; (5-chloro-1H-benzimidazol-2-yl)methanol; (6-Chloro-1H-benzimidazol-2-yl)methanol

登记号

• CAS号: 6953-65-7
• MDL号: MFCD09971879; MFCD01658622
• PubChem SID: 160988460
• PubChem CID: 23383

理论计算性质

• Acid pKa: 10.831151
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1238208
• LogD (pH = 7.4): 1.1686811
• Log P: 1.1693654
• 摩尔折射率: 45.9162 cm^3
• 极化性: 18.96766 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C8H7ClN2O

详细说明

Sigma Aldrich - CBR01079

Analysis Note
may contain trace amounts of NH4Cl
Other Notes
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