4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenol

• ChemBase编号: 310169
• 分子式: C13H16BF3O4
• 平均质量: 304.0699496
• 单一同位素质量: 304.10937405
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(OC(F)(F)F)c(cc1)O
• Canonical SMILES: Oc1ccc(cc1OC(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BF3O4/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18)10(7-8)19-13(15,16)17/h5-7,18H,1-4H3
• InChIKey: KFEICRNRUSAILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenol
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenol
• 别名: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenol

登记号

• CAS号: 1350989-48-8

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2982264
• LogD (pH = 7.4): 5.2772994
• Log P: 5.2985
• 摩尔折射率: 60.7643 cm^3
• 极化性: 26.500957 Å^3
• 极化表面积: 47.92 Å^2