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

• ChemBase编号: 802067
• 分子式: C13H17BF3NO3
• 平均质量: 303.0851896
• 单一同位素质量: 303.12535847
• SMILES: n1c(cccc1OCC(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(COc1cccc(n1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-6-5-7-10(18-9)19-8-13(15,16)17/h5-7H,8H2,1-4H3
• InChIKey: NMEPJPFBZOBKTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• LogD (pH = 7.4): 4.708
• Log P: 4.708
• 摩尔折射率: 66.0965 cm^3
• 极化性: 26.813496 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.825525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.707999

分子性质

产品相关信息

• 纯度: 98%