2-(2,4-dinitrophenyl)-5-nitro-2H-benzotriazole | 14758-29-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(2,4-dinitrophenyl)-5-nitro-2H-benzotriazole
• 英文别名: 5-Nitro-2-<2,4-dinitro-phenyl>-benzo-triazol；2-(2,4-Dinitro-phenyl)-5-nitro-2H-benzotriazol；2-(2,4-Dinitrophenyl)-5-nitrobenzotriazole
• CAS: 14758-29-3
• 化学式: C₁₂H₆N₆O₆
• 分子量: 330.216
• InChiKey: RIRHMHDGYZTGPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 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：

  alkaline earth salt of/the/ methylsulfuric acid 在 硝酸 作用下， 生成 2-(2,4-dinitrophenyl)-5-nitro-2H-benzotriazole
  参考文献：
  名称：

  Willgerodt; Hermann, Journal fur praktische Chemie (Leipzig 1954), 1890, vol. <2>42, p. 130

  摘要：

  DOI：

文献信息

• Synthesis, structure, and isomerism of N-2,4-dinitrophenylbenzotriazoles
  作者：M. Dolores Santa María、Rosa M. Claramunt、M. Ángeles García、José Elguero

  DOI：10.1016/j.tet.2007.02.083

  日期：2007.4

  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.