4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

• ChemBase编号: 87577
• 分子式: C13H18BNO4
• 平均质量: 263.09732
• 单一同位素质量: 263.13288846
• SMILES: O1C(C(C)(OB1c1cc(ccc1C)[N+](=O)[O-])C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H18BNO4/c1-9-6-7-10(15(16)17)8-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
• InChIKey: LYFUUPOOXAXEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane
• 别名: 4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane; 2-Methyl-5-nitrobenzeneboronic acid, pinacol ester; 4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

登记号

• CAS号: 957062-84-9
• MDL号: MFCD09027081
• PubChem SID: 162074617
• PubChem CID: 17750269

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3212
• LogD (pH = 7.4): 4.3212
• Log P: 4.3212
• 摩尔折射率: 67.0748 cm^3
• 极化性: 27.632538 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%