2-methyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase编号: 803708
• 分子式: C7H5F3N2O
• 平均质量: 190.1226096
• 单一同位素质量: 190.03539745
• SMILES: c1c(nc(nc1C(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c1-4-11-5(3-13)2-6(12-4)7(8,9)10/h2-3H,1H3
• InChIKey: KHXQPLHTSDCRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC传统名: 2-methyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• 别名: 2-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3023617
• LogD (pH = 7.4): 2.302366
• Log P: 2.302366
• 摩尔折射率: 39.1472 cm^3
• 极化性: 13.664321 Å^3
• 极化表面积: 42.85 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%