1-[4-chloro-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 801599
• 分子式: C8H5ClF3NO
• 平均质量: 223.5796096
• 单一同位素质量: 223.00117613
• SMILES: C(=O)(C)c1cnc(cc1Cl)C(F)(F)F
• Canonical SMILES: CC(=O)c1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO/c1-4(14)5-3-13-7(2-6(5)9)8(10,11)12/h2-3H,1H3
• InChIKey: GDWSMOSPCGKDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[4-chloro-6-(trifluoromethyl)pyridin-3-yl]ethanone
• 别名: 1-[4-CHLORO-6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

理论计算性质

• Acid pKa: 15.030234
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.180964
• LogD (pH = 7.4): 2.1809645
• Log P: 2.1809645
• 摩尔折射率: 44.7104 cm^3
• 极化性: 16.49627 Å^3
• 极化表面积: 29.96 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%