methyl 2-(bromomethyl)-5-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 800686
• 分子式: C9H7BrF3NO2
• 平均质量: 298.0565896
• 单一同位素质量: 296.96122513
• SMILES: O(C(=O)c1cc(cnc1CBr)C(F)(F)F)C
• Canonical SMILES: COC(=O)c1cc(cnc1CBr)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-16-8(15)6-2-5(9(11,12)13)4-14-7(6)3-10/h2,4H,3H2,1H3
• InChIKey: KGLBEAMWUSMNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(bromomethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(bromomethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
• 别名: METHYL 2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)NICOTINATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4910738
• LogD (pH = 7.4): 2.4911077
• Log P: 2.4911082
• 摩尔折射率: 54.2283 cm^3
• 极化性: 20.131329 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%