4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase编号: 814033
• 分子式: C7H4F3NO2
• 平均质量: 191.1073696
• 单一同位素质量: 191.01941303
• SMILES: c1(c(cnc(c1)C(F)(F)F)C=O)O
• Canonical SMILES: O=Cc1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)6-1-5(13)4(3-12)2-11-6/h1-3H,(H,11,13)
• InChIKey: ZHHAIRYRDHGPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC传统名: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• 别名: 4-hydroxy-6-(trifluoromethyl)nicotinaldehyde

登记号

• CAS号: 1196146-48-1

理论计算性质

• Acid pKa: 8.554254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.077834
• LogD (pH = 7.4): 2.0494773
• Log P: 2.0782092
• 摩尔折射率: 38.0677 cm^3
• 极化性: 13.4350395 Å^3
• 极化表面积: 50.19 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%