5-(chloromethyl)-1-ethyl-1H-imidazole hydrochloride

• ChemBase编号: 144096
• 分子式: C6H10Cl2N2
• 平均质量: 181.063
• 单一同位素质量: 180.02210369
• SMILES: CCn1cncc1CCl.Cl
• Canonical SMILES: ClCc1cncn1CC.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-2-9-5-8-4-6(9)3-7;/h4-5H,2-3H2,1H3;1H
• InChIKey: YULMDKKFZSITMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-1-ethyl-1H-imidazole hydrochloride
• IUPAC传统名: 5-(chloromethyl)-1-ethylimidazole hydrochloride
• 别名: 5-(Chloromethyl)-1-ethyl-1H-imidazole hydrochloride

登记号

• MDL号: MFCD13186218
• PubChem SID: 162238313
• PubChem CID: 22938740

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.46659836
• LogD (pH = 7.4): 0.909762
• Log P: 0.94250304
• 摩尔折射率: 38.4025 cm^3
• 极化性: 14.423647 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H10Cl2N2

详细说明

Sigma Aldrich - CBR00851

Other Notes
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