2-phenyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 802086
• 分子式: C17H20BNO2
• 平均质量: 281.1572
• 单一同位素质量: 281.15870929
• SMILES: n1c(cccc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(n1)c1ccccc1
• InChI: InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-12-8-11-14(19-15)13-9-6-5-7-10-13/h5-12H,1-4H3
• InChIKey: XSYHMNBSHIUSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-phenyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-PHENYL-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3705707
• LogD (pH = 7.4): 5.3705997
• Log P: 5.3706
• 摩尔折射率: 78.6339 cm^3
• 极化性: 34.128086 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: false

分子性质

产品相关信息

• 纯度: 98%