2-(chloromethyl)-4,5-dimethyl-1H-imidazole

• ChemBase编号: 309904
• 分子式: C6H9ClN2
• 平均质量: 144.60206
• 单一同位素质量: 144.04542598
• SMILES: n1c(c([nH]c1CCl)C)C
• Canonical SMILES: ClCc1[nH]c(c(n1)C)C
• InChI: InChI=1S/C6H9ClN2/c1-4-5(2)9-6(3-7)8-4/h3H2,1-2H3,(H,8,9)
• InChIKey: XJXYKLXPQJXSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-4,5-dimethyl-1H-imidazole
• IUPAC传统名: 2-(chloromethyl)-4,5-dimethyl-3H-imidazole
• 别名: 2-(chloromethyl)-4,5-dimethyl-1H-imidazole

登记号

• MDL号: MFCD21364392

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.11585544
• LogD (pH = 7.4): 0.791092
• Log P: 0.8461158
• 摩尔折射率: 37.9479 cm^3
• 极化性: 14.354914 Å^3
• 极化表面积: 28.68 Å^2