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

• ChemBase编号: 804866
• 分子式: C12H15BF3NO2
• 平均质量: 273.0592096
• 单一同位素质量: 273.11479379
• SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)C(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-7-8(5-6-17-9)12(14,15)16/h5-7H,1-4H3
• InChIKey: QUTZULRHECZGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine
• 别名: 4-(TRIFLUOROMETHYL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1096689-46-1

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.169832
• LogD (pH = 7.4): 4.169899
• Log P: 4.1699
• 摩尔折射率: 59.8434 cm^3
• 极化性: 24.231594 Å^3
• 极化表面积: 31.35 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%