4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase编号: 811306
• 分子式: C13H16BF3O3
• 平均质量: 288.0705496
• 单一同位素质量: 288.11445943
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-7-5-6-8-10(9)18-13(15,16)17/h5-8H,1-4H3
• InChIKey: MJVAGGBGGPTBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• 别名: 4,4,5,5-TETRAMETHYL-2-(2-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE

登记号

• CAS号: 832114-04-2

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5829
• LogD (pH = 7.4): 5.5829
• Log P: 5.5829
• 摩尔折射率: 58.7834 cm^3
• 极化性: 25.81387 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%