2-phenyl-1H-imidazole-4-carbaldehyde

• ChemBase编号: 43241
• 分子式: C10H8N2O
• 平均质量: 172.18332
• 单一同位素质量: 172.06366289
• SMILES: n1c([nH]cc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• InChIKey: LFKJFIOTRHYONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1H-imidazole-4-carbaldehyde; 2-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-phenyl-1H-imidazole-4-carbaldehyde; 2-phenyl-3H-imidazole-4-carbaldehyde
• 别名: 4-Formyl-2-phenyl-1H-imidazole; (4-Formyl-1H-imidazol-2-yl)benzene; 2-Phenyl-1H-imidazole-4-carboxaldehyde; 2-Phenyl-1H-imidazole-4-carbaldehyde; 2-PHENYL-1H-IMIDAZOLE-5-CARBALDEHYDE

登记号

• CAS号: 68282-47-3
• MDL号: MFCD00173729
• PubChem SID: 162048004
• PubChem CID: 3539090

理论计算性质

• Acid pKa: 9.198374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4473168
• LogD (pH = 7.4): 1.5051507
• Log P: 1.5120496
• 摩尔折射率: 60.5759 cm^3
• 极化性: 19.31351 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: 159 - 161°C; 168 - 170 °C; 168-170°C
• 疏水性(logP): 1.863

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 98%