2,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase编号: 310102
• 分子式: C14H21BO3
• 平均质量: 248.12574
• 单一同位素质量: 248.15837493
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1C)O)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(cc1C)O
• InChI: InChI=1S/C14H21BO3/c1-9-8-12(16)10(2)7-11(9)15-17-13(3,4)14(5,6)18-15/h7-8,16H,1-6H3
• InChIKey: JTXRAXIQCBZPQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22414556

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.550281
• LogD (pH = 7.4): 4.5410686
• Log P: 4.5504
• 摩尔折射率: 67.7764 cm^3
• 极化性: 28.132805 Å^3
• 极化表面积: 38.69 Å^2