methyl 3-(bromomethyl)-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase编号: 800692
• 分子式: C9H7BrF3NO2
• 平均质量: 298.0565896
• 单一同位素质量: 296.96122513
• SMILES: n1c(c(ccc1C(F)(F)F)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(ccc1CBr)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-16-8(15)7-5(4-10)2-3-6(14-7)9(11,12)13/h2-3H,4H2,1H3
• InChIKey: YCIHOCQWXUIXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(bromomethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(bromomethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
• 别名: METHYL 3-(BROMOMETHYL)-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9813368
• LogD (pH = 7.4): 2.9813368
• Log P: 2.9813368
• 摩尔折射率: 54.0065 cm^3
• 极化性: 20.137856 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%