5-(4-bromophenyl)-1H-imidazole-2-carbaldehyde

• ChemBase编号: 273587
• 分子式: C10H7BrN2O
• 平均质量: 251.07938
• 单一同位素质量: 249.97417485
• SMILES: [nH]1c(cnc1C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ncc([nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-7(2-4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: WKRUWMMSSWZVRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10696711
• PubChem SID: 164329497
• PubChem CID: 52908330

理论计算性质

• Acid pKa: 10.594428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0320108
• LogD (pH = 7.4): 3.035035
• Log P: 3.0353441
• 摩尔折射率: 57.4478 cm^3
• 极化性: 22.725979 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

• 疏水性(logP): 2.904

产品相关信息

• 纯度: 95%; 98%