4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride

• ChemBase编号: 55363
• 分子式: C5H8Cl2N2
• 平均质量: 167.03642
• 单一同位素质量: 166.00645363
• SMILES: [nH]1c(c(nc1)C)CCl.Cl
• Canonical SMILES: Cc1nc[nH]c1CCl.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c1-4-5(2-6)8-3-7-4;/h3H,2H2,1H3,(H,7,8);1H
• InChIKey: PDWPOXKSTFGRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 5-(chloromethyl)-4-methyl-1H-imidazole hydrochloride
• IUPAC传统名: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 4-(chloromethyl)-5-methyl-3H-imidazole hydrochloride
• 别名: 4-(chloromethyl)-5-methyl-1H-imidazole hydrochloride; 5-(Chloromethyl)-4-methyl-1H-imidazole hydrochloride

登记号

• MDL号: MFCD00159660
• PubChem SID: 162060126
• PubChem CID: 12456208

理论计算性质

• Acid pKa: 13.316934
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.16129658
• LogD (pH = 7.4): 0.6334911
• Log P: 0.7230511
• 摩尔折射率: 33.5072 cm^3
• 极化性: 12.598242 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

理化性质

• 熔点: 219 - 221°C
• 疏水性(logP): 0.752

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%