2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carbaldehyde

• ChemBase编号: 803443
• 分子式: C11H7F3N2O
• 平均质量: 240.1812896
• 单一同位素质量: 240.05104751
• SMILES: [nH]1c(ncc1C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1cnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-15-5-9(6-17)16-10/h1-6H,(H,15,16)
• InChIKey: UERFTUSARHBBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-[3-(trifluoromethyl)phenyl]-3H-imidazole-4-carbaldehyde
• 别名: 2-[3-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOLE-5-CARBALDEHYDE

理论计算性质

• Acid pKa: 9.168954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3288355
• LogD (pH = 7.4): 2.382637
• Log P: 2.389898
• 摩尔折射率: 66.5496 cm^3
• 极化性: 20.439974 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%