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

• ChemBase编号: 291095
• 分子式: C13H14BF5O2
• 平均质量: 308.052076
• 单一同位素质量: 308.10070119
• SMILES: CC1(C)C(C)(C)OB(c2ccc(C(F)(F)F)c(F)c2F)O1
• Canonical SMILES: Fc1c(ccc(c1F)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H14BF5O2/c1-11(2)12(3,4)21-14(20-11)8-6-5-7(13(17,18)19)9(15)10(8)16/h5-6H,1-4H3
• InChIKey: WFOAWDLTKGEVOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 881402-15-9
• MDL号: MFCD18434440
• PubChem SID: 180676626
• PubChem CID: 53216808

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0622
• LogD (pH = 7.4): 5.0622
• Log P: 5.0622
• 摩尔折射率: 62.1196 cm^3
• 极化性: 24.726704 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: false

分子性质

产品相关信息

• 纯度: 95+%