2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase编号: 310128
• 分子式: C13H18BNO3
• 平均质量: 247.09792
• 单一同位素质量: 247.13797384
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9(10)11(15)16/h5-8H,1-4H3,(H2,15,16)
• InChIKey: SDXKLPVDOLDOOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 188665-75-0

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5514998
• LogD (pH = 7.4): 2.5514998
• Log P: 2.5515
• 摩尔折射率: 64.7915 cm^3
• 极化性: 26.832178 Å^3
• 极化表面积: 61.55 Å^2