2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase编号: 309806
• 分子式: C13H19BN2O4
• 平均质量: 278.11196
• 单一同位素质量: 278.1437875
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc([N+](=O)[O-])c(c(c1)C)N
• Canonical SMILES: Cc1cc(cc(c1N)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-8-6-9(7-10(11(8)15)16(17)18)14-19-12(2,3)13(4,5)20-14/h6-7H,15H2,1-5H3
• InChIKey: MXSKEFVXKIIMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC传统名: 2-methyl-6-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• 别名: 2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

登记号

• CAS号: 956821-91-3
• MDL号: MFCD22493820

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.188
• LogD (pH = 7.4): 4.188
• Log P: 4.188
• 摩尔折射率: 71.7752 cm^3
• 极化性: 28.786991 Å^3
• 极化表面积: 87.62 Å^2