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

• ChemBase编号: 301041
• 分子式: C13H16BF3O3
• 平均质量: 288.0705496
• 单一同位素质量: 288.11445943
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)OC(F)F)F
• Canonical SMILES: FC(Oc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H16BF3O3/c1-12(2)13(3,4)20-14(19-12)9-6-5-8(7-10(9)15)18-11(16)17/h5-7,11H,1-4H3
• InChIKey: LLJRSXMGPKHUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(difluoromethoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[4-(difluoromethoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 4-Difluoromethoxy-2-fluorophenylboronic acid pinacol ester; 4-Difluoromethoxy-2-fluorobenzeneboronic acid pinacol ester

登记号

• MDL号: MFCD22419269

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6414
• LogD (pH = 7.4): 4.6414
• Log P: 4.6414
• 摩尔折射率: 62.4016 cm^3
• 极化性: 25.773495 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

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%