1-(2,4-dinitrophenyl)-5-nitro-1H-benzotriazole | 14758-28-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2,4-dinitrophenyl)-5-nitro-1H-benzotriazole
• 英文别名: 1-<2,4-Dinitrophenyl>-5-nitro-benzo-triazol；1-(2,4-Dinitrophenyl)-5-nitrobenzotriazole
• CAS: 14758-28-2
• 化学式: C₁₂H₆N₆O₆
• 分子量: 330.216
• InChiKey: ZAAGGLDXIZMZQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  168
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-硝基苯并三唑 、 1-氯-2,4-二硝基苯 以 乙醇 、 乙酸乙酯 为溶剂， 生成 1-(2,4-dinitrophenyl)-6-nitro-1H-benzotriazole 、 1-(2,4-dinitrophenyl)-5-nitro-1H-benzotriazole 、 2-(2,4-dinitrophenyl)-5-nitro-2H-benzotriazole
  参考文献：
  名称：

  Synthesis, structure, and isomerism of N-2,4-dinitrophenylbenzotriazoles

  摘要：

  Both isomers of N-(2,4'-dinitrophenyl)benzotriazole, the 1(3)- and the 2-substituted, have been characterized and their reciprocal isomerism was studied. Cross-experiments in the presence of 5(6)-nitro-1H-benzotriazole proved that the isomerization of 2-(2',4'-dinitrophenyl)-2H-benzotriazole into the 1-isomer occurs by an intermolecular mechanism. The reported reaction of 5 (6) -nitro-1H-benzotriazole with 1-chloro-2,4-dinitrobenzene has been reexamined discovering that there is an error in the proportions of N-substituted isomers. A possible explanation for the observed isomerizations was proposed. Identification of all compounds by multinuclear magnetic resonance, including solid-state studies, has been achieved. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.02.083