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

• ChemBase编号: 310132
• 分子式: C13H18BFO3
• 平均质量: 252.0896232
• 单一同位素质量: 252.13330306
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1C)O)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(F)c(cc1C)O
• InChI: InChI=1S/C13H18BFO3/c1-8-6-11(16)10(15)7-9(8)14-17-12(2,3)13(4,5)18-14/h6-7,16H,1-5H3
• InChIKey: RBLXWFSZYDOHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC传统名: 2-fluoro-5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• 别名: 2-fluoro-5-methyl-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): 4.2200418
• LogD (pH = 7.4): 4.0503716
• Log P: 4.2227
• 摩尔折射率: 62.9516 cm^3
• 极化性: 26.041388 Å^3
• 极化表面积: 38.69 Å^2