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

• ChemBase编号: 294436
• 分子式: C14H18BF3O2
• 平均质量: 286.0977296
• 单一同位素质量: 286.13519488
• SMILES: CC1(C)OB(Cc2ccc(cc2)C(F)(F)F)OC1(C)C
• Canonical SMILES: FC(c1ccc(cc1)CB1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18/h5-8H,9H2,1-4H3
• InChIKey: KHVVNJIGKHWRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethyl)phenyl]methyl}-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethyl)phenyl]methyl}-1,3,2-dioxaborolane
• 别名: 4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)benzyl)-1,3,2-dioxaborolane

登记号

• CAS号: 475250-46-5
• PubChem SID: 180679967
• PubChem CID: 45052242

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7389
• LogD (pH = 7.4): 4.7389
• Log P: 4.7389
• 摩尔折射率: 66.6878 cm^3
• 极化性: 26.884815 Å^3
• 极化表面积: 18.46 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+%; 98%