2-(3-fluorophenyl)-1H-imidazole-5-carbaldehyde

• ChemBase编号: 803436
• 分子式: C10H7FN2O
• 平均质量: 190.1737832
• 单一同位素质量: 190.05424107
• SMILES: [nH]1c(ncc1C=O)c1cc(ccc1)F
• Canonical SMILES: O=Cc1cnc([nH]1)c1cccc(c1)F
• InChI: InChI=1S/C10H7FN2O/c11-8-3-1-2-7(4-8)10-12-5-9(6-14)13-10/h1-6H,(H,12,13)
• InChIKey: QWTZTINZOYBGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 9.12476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.598651
• LogD (pH = 7.4): 1.6468825
• Log P: 1.6547514
• 摩尔折射率: 60.7923 cm^3
• 极化性: 18.978868 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

产品相关信息

• 纯度: 98%