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

• ChemBase编号: 801294
• 分子式: C8H5BrF3NO
• 平均质量: 268.0306096
• 单一同位素质量: 266.95066045
• SMILES: C(=O)(C)c1c(ncc(c1)Br)C(F)(F)F
• Canonical SMILES: CC(=O)c1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO/c1-4(14)6-2-5(9)3-13-7(6)8(10,11)12/h2-3H,1H3
• InChIKey: LJIMXIWOZUHRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 14.8819895
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3456724
• LogD (pH = 7.4): 2.3456724
• Log P: 2.3456724
• 摩尔折射率: 47.5284 cm^3
• 极化性: 17.66288 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%