2-(chloromethyl)-6-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase编号: 143864
• 分子式: C9H10Cl2N2
• 平均质量: 217.0951
• 单一同位素质量: 216.02210369
• SMILES: Cc1ccc2c(c1)[nH]c(n2)CCl.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2)C.Cl
• InChI: InChI=1S/C9H9ClN2.ClH/c1-6-2-3-7-8(4-6)12-9(5-10)11-7;/h2-4H,5H2,1H3,(H,11,12);1H
• InChIKey: QSSHAAPOQLEKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-methyl-1H-1,3-benzodiazole hydrochloride
• IUPAC传统名: 2-(chloromethyl)-5-methyl-3H-1,3-benzodiazole hydrochloride
• 别名: 2-(Chloromethyl)-6-methyl-1H-benzimidazole hydrochloride

登记号

• MDL号: MFCD18071217
• PubChem SID: 162238081
• PubChem CID: 53398863

理论计算性质

• Acid pKa: 11.681022
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2469144
• LogD (pH = 7.4): 2.4303322
• Log P: 2.4333339
• 摩尔折射率: 49.2036 cm^3
• 极化性: 20.06395 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H10Cl2N2

详细说明

Sigma Aldrich - CBR00795

Other Notes
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