1-(3-甲基苯基)氨基-5-(2-甲基丙基)氨基-2,4-二硝基苯 | 1000054-34-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(3-甲基苯基)氨基-5-(2-甲基丙基)氨基-2,4-二硝基苯
• 英文名称: 1-(3-methylphenyl)amino-5-(2-methylpropyl)amino-2,4-dinitrobenzene
• CAS: 1000054-34-1
• 化学式: C₁₇H₂₀N₄O₄
• 分子量: 344.37
• InChiKey: BUVPMDJUUKCUSN-UHFFFAOYSA-N

物化性质

• 沸点：
  494.0±45.0 °C(Predicted)
• 密度：
  1.300±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.62
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  110.34
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲酸 、 1-(3-甲基苯基)氨基-5-(2-甲基丙基)氨基-2,4-二硝基苯 在 palladium on activated charcoal 碳酸氢钠 作用下， 以97%的产率得到1-isobutyl-7-(m-tolyl)-1,7-dihydrobenzo[1,2-d:4,5-d']diimidazole
  参考文献：
  名称：

  Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts

  摘要：

  A new series of highly photoluminescent benzobis(imidazolium) salts with tunable electronic and physical properties is described. Systematic structural manipulations provided a set of materials that were not only fluorescent in the condensed state but also displayed tunable glass transition temperatures ranging from -0.3 to 113 degrees C. Upon heating, these robust materials flowed while maintaining their emissive properties. Further phase tuning was demonstrated through the synthesis of two thermotropic liquid-crystalline fluorescent benzobis(imidazolium) salts.

  DOI：

  10.1021/ja075963d
• 作为产物：
  描述：

  N-(5-chloro-2,4-dinitrophenyl)-3-methylaniline 、 异丁胺 以 乙醇 为溶剂， 以100%的产率得到1-(3-甲基苯基)氨基-5-(2-甲基丙基)氨基-2,4-二硝基苯
  参考文献：
  名称：

  Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts

  摘要：

  A new series of highly photoluminescent benzobis(imidazolium) salts with tunable electronic and physical properties is described. Systematic structural manipulations provided a set of materials that were not only fluorescent in the condensed state but also displayed tunable glass transition temperatures ranging from -0.3 to 113 degrees C. Upon heating, these robust materials flowed while maintaining their emissive properties. Further phase tuning was demonstrated through the synthesis of two thermotropic liquid-crystalline fluorescent benzobis(imidazolium) salts.

  DOI：

  10.1021/ja075963d