4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde

• ChemBase编号: 273278
• 分子式: C10H7BrN2O
• 平均质量: 251.07938
• 单一同位素质量: 249.97417485
• SMILES: c1([nH]c(nc1)C=O)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1ncc([nH]1)c1cccc(c1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-2-7(4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: JHPHHVPDVQOPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde; 5-(3-bromophenyl)-1H-imidazole-2-carbaldehyde
• IUPAC传统名: 4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde; 4-(3-bromophenyl)-3H-imidazole-2-carbaldehyde
• 别名: 4-(3-BROMOPHENYL)-1H-IMIDAZOLE-2-CARBALDEHYDE; 5-(3-bromophenyl)-1H-imidazole-2-carbaldehyde

登记号

• MDL号: MFCD10696712
• PubChem SID: 164329188
• PubChem CID: 52908285

理论计算性质

• Acid pKa: 10.554786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0320354
• LogD (pH = 7.4): 3.0350096
• Log P: 3.0353441
• 摩尔折射率: 57.4478 cm^3
• 极化性: 22.726767 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 211°C
• 疏水性(logP): 2.904

产品相关信息

• 纯度: 95%; 98%