2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazole

• ChemBase编号: 796035
• 分子式: C13H14Cl2N2
• 平均质量: 269.16966
• 单一同位素质量: 268.05340382
• SMILES: n1(c(nc(c1C)C)CCl)Cc1c(cccc1)Cl
• Canonical SMILES: ClCc1nc(c(n1Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C13H14Cl2N2/c1-9-10(2)17(13(7-14)16-9)8-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3
• InChIKey: PXEIJOPYWDQFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazole
• IUPAC传统名: 2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethylimidazole
• 别名: 1-(2-chlorobenzyl)-2-(chloromethyl)-4,5-dimethyl-1H-imidazole

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5754442
• LogD (pH = 7.4): 3.362774
• Log P: 3.3983097
• 摩尔折射率: 72.262 cm^3
• 极化性: 27.561033 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%