4-(trifluoromethyl)-1H-imidazole-2-carbaldehyde

• ChemBase编号: 802308
• 分子式: C5H3F3N2O
• 平均质量: 164.0853296
• 单一同位素质量: 164.01974739
• SMILES: [nH]1c(nc(c1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-9-4(2-11)10-3/h1-2H,(H,9,10)
• InChIKey: FYKPCRCNMFOTHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 102808-02-6

理论计算性质

• Acid pKa: 7.280665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.023572
• LogD (pH = 7.4): 0.731489
• Log P: 1.0313654
• 摩尔折射率: 30.912 cm^3
• 极化性: 10.657688 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%