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

• ChemBase编号: 310109
• 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(cc1)O)CC
• Canonical SMILES: CCc1cc(ccc1O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO3/c1-6-10-9-11(7-8-12(10)16)15-17-13(2,3)14(4,5)18-15/h7-9,16H,6H2,1-5H3
• InChIKey: HNPOMNURFUGWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4793324
• LogD (pH = 7.4): 4.466373
• Log P: 4.4795
• 摩尔折射率: 67.3362 cm^3
• 极化性: 28.209423 Å^3
• 极化表面积: 38.69 Å^2