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

• ChemBase编号: 291090
• 分子式: C13H17BF2O3
• 平均质量: 270.0800864
• 单一同位素质量: 270.12388124
• SMILES: CC1(C)C(C)(C)OB(c2ccccc2OC(F)F)O1
• Canonical SMILES: FC(Oc1ccccc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8-10(9)17-11(15)16/h5-8,11H,1-4H3
• InChIKey: ZIBYFIJKYIKOEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 960067-33-8
• MDL号: MFCD16996403
• PubChem SID: 180676621
• PubChem CID: 53216768

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: 25.98551 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: 95+%