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

• ChemBase编号: 804071
• 分子式: C13H17BF2O3
• 平均质量: 270.0800864
• 单一同位素质量: 270.12388124
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16/h5-8,11H,1-4H3
• InChIKey: BPFSJXBWEVRJFH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 887757-48-4

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5019
• LogD (pH = 7.4): 4.5019
• Log P: 4.5019
• 摩尔折射率: 62.1852 cm^3
• 极化性: 25.983307 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: true

分子性质

产品相关信息

• 纯度: 98%