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

• ChemBase编号: 810237
• 分子式: C13H16BF3O2
• 平均质量: 272.0711496
• 单一同位素质量: 272.11954481
• SMILES: CC1(C)OB(OC1(C)C)c1c(cccc1)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-8-6-5-7-9(10)13(15,16)17/h5-8H,1-4H3
• InChIKey: HBQNDHPCMDZKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
• 别名: 2-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

登记号

• CAS号: 1073339-21-5

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7832
• LogD (pH = 7.4): 4.7832
• Log P: 4.7832
• 摩尔折射率: 61.6868 cm^3
• 极化性: 25.050123 Å^3
• 极化表面积: 18.46 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%