3,5-Dinitro-benzoic acid; compound with biphenyl-4,4'-diamine | 78577-08-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,5-Dinitro-benzoic acid; compound with biphenyl-4,4'-diamine
• CAS: 78577-08-9
• 化学式: C₇H₄N₂O₆*C₁₂H₁₂N₂
• 分子量: 396.359
• InChiKey: ZXXYVYZYULHNAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  175.62
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  3,5-二硝基苯甲酸 、 联苯胺 生成 3,5-Dinitro-benzoic acid; compound with biphenyl-4,4'-diamine
  参考文献：
  名称：

  Issa, Y. M.; El-Ansary, A. L.; Gaber, M., Acta Chimica Hungarica, 1984, vol. 116, # 3, p. 273 - 282

  摘要：

  DOI：

文献信息

• Issa, Yousry M.; Hindawey, Ahmed M.; El-Kholy, Ali E., Gazzetta Chimica Italiana, 1981, vol. 111, # 1/2, p. 27 - 34
  作者：Issa, Yousry M.、Hindawey, Ahmed M.、El-Kholy, Ali E.、Issa, Raafat M.

  DOI：——

  日期：——
• Synthesis, crystal structure and theoretical investigation of two infinite two-dimensional supra-molecular compounds
  作者：Zi-Liang Wang、Lin-Heng Wei、Ming-Xue Li、Jing-Ping Wang

  DOI：10.1016/j.molstruc.2007.08.025

  日期：2008.5

  Two supra-molecular compounds: (1,1'-biphenyl)-4,4'-diammonium bis(3,5-dinitrobeiizoate) (1) and 4,4'-methylene bis(benzenammonium) bis(3,5-dinitrobenzoate) monohydrate (2) were synthesized and characterized by IR spectrum, UV spectrum and element analysis. The single crystal structure analysis indicates that these compositions in two compounds are linked through N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds into infinite two-dimensional structure. Moreover, theoretical investigation was performed by using RHF/6-31G(d) method, and their stabilities, frontier molecular orbital composition and Mulliken charge distribution were discussed. (C) 2007 Elsevier B.V. All rights reserved.