4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 802051
• 分子式: C11H14BF3N2O2
• 平均质量: 274.0472696
• 单一同位素质量: 274.11004276
• SMILES: c1c(ncnc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1ncnc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-5-7(11(13,14)15)16-6-17-8/h5-6H,1-4H3
• InChIKey: RLGLITRIYNWROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyrimidine
• 别名: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-6-(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 摩尔折射率: 58.2926 cm^3
• 极化性: 23.43569 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7477
• LogD (pH = 7.4): 3.7477
• Log P: 3.7477

分子性质

产品相关信息

• 纯度: 98%