4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]-1H-imidazole

• ChemBase编号: 82402
• 分子式: C10H6Cl4N2
• 平均质量: 295.98004
• 单一同位素质量: 293.92850892
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H6Cl4N2/c11-7-2-1-6(3-8(7)12)4-16-5-15-9(13)10(16)14/h1-3,5H,4H2
• InChIKey: JGBKMILMRQFPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]-1H-imidazole
• IUPAC传统名: 4,5-dichloro-1-[(3,4-dichlorophenyl)methyl]imidazole
• 别名: 4,5-dichloro-1-(3,4-dichlorobenzyl)-1H-imidazole

登记号

• MDL号: MFCD00123037
• PubChem SID: 162069521
• PubChem CID: 736729

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1527863
• LogD (pH = 7.4): 4.1542726
• Log P: 4.1542916
• 摩尔折射率: 68.8037 cm^3
• 极化性: 26.282547 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