4,5-dichloro-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 95878
• 分子式: C10H4Cl2F3N3O2
• 平均质量: 326.0588696
• 单一同位素质量: 324.9632664
• SMILES: n1(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)c(c(Cl)nc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cnc(c1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3N3O2/c11-8-9(12)17(4-16-8)6-2-1-5(10(13,14)15)3-7(6)18(19)20/h1-4H
• InChIKey: RGHMKNKYGNLLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 4,5-dichloro-1-[2-nitro-4-(trifluoromethyl)phenyl]imidazole
• 别名: 4,5-dichloro-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-imidazole

登记号

• MDL号: MFCD00112946
• PubChem SID: 162082527
• PubChem CID: 2780570

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1180286
• LogD (pH = 7.4): 3.1187904
• Log P: 3.1188
• 摩尔折射率: 77.9768 cm^3
• 极化性: 24.70074 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true