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

• ChemBase编号: 803705
• 分子式: C6H2ClF3N2O
• 平均质量: 210.5410896
• 单一同位素质量: 209.98077503
• SMILES: c1c(nc(nc1C(F)(F)F)Cl)C=O
• Canonical SMILES: O=Cc1nc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N2O/c7-5-11-3(2-13)1-4(12-5)6(8,9)10/h1-2H
• InChIKey: QCBWFYHLWCCLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• LogD (pH = 7.4): 2.60903
• Log P: 2.60903
• 摩尔折射率: 40.0214 cm^3
• 极化性: 14.099974 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.60903

分子性质

产品相关信息

• 纯度: 98%