1-[2-hydroxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 801591
• 分子式: C8H6F3NO2
• 平均质量: 205.1339496
• 单一同位素质量: 205.0350631
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)O
• Canonical SMILES: CC(=O)c1cc(cnc1O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)6-2-5(8(9,10)11)3-12-7(6)14/h2-3H,1H3,(H,12,14)
• InChIKey: FRROHNBUMNNXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[2-hydroxy-5-(trifluoromethyl)pyridin-3-yl]ethanone
• 别名: 1-[2-HYDROXY-5-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

理论计算性质

• Acid pKa: 10.846872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1319575
• LogD (pH = 7.4): 2.1318085
• Log P: 2.1319616
• 摩尔折射率: 42.572 cm^3
• 极化性: 15.200105 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%