2-Hydroxy-3,5-dinitro-benzoic acid; compound with biphenyl-4,4'-diamine | 78577-03-4

• 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: 2-Hydroxy-3,5-dinitro-benzoic acid; compound with biphenyl-4,4'-diamine
• CAS: 78577-03-4
• 化学式: C₇H₄N₂O₇*C₁₂H₁₂N₂
• 分子量: 412.359
• InChiKey: HDQMBZDPMRCOET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.42
• 重原子数：
  30.0
• 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：
  195.85
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  3,5-二硝基水杨酸 、 联苯胺 生成 2-Hydroxy-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：——
• Mixed dicationic and monocationic benzidine species in the proton-transfer compound of benzidine with 3,5-dinitrosalicylic acid
  作者：Graham Smith、Urs D. Wermuth、Jonathan M. White

  DOI：10.1107/s010827010601821x

  日期：2006.7.15

  The crystal structure of the proton-transfer compound of 1,1'-biphenyl-4,4'-diamine (benzidine) with 3,5-dinitrosalicylic acid, viz. 1,1'-biphenyl-4,4'-diaminium bis(4'-amino-1,1'-biphenyl-4-aminium) tetrakis(2-carboxy-4,6-dinitrophenolate) ethanol disolvate, C12H14N22+center dot 2C(12)H(13)N(2)(+) center dot 4C(7)H(3)N(2)O(7)(-)center dot 2C(2)H(6)O, shows the presence of both diprotonated and monoprotonated benzidine cations. The diprotonated species lie across crystallographic inversion centres in the unit cell, while the monoprotonated species occupy general sites. All amine H atoms participate in hydrogen bonding with carboxyl, phenolate and nitro O-atom acceptors of the salicylate anions, which also participate in hydrogen bonding with the disordered ethanol solvent molecules. Significant inter-ring anion-anion and anion-monocation pi-pi interactions are also present, giving a three-dimensional framework structure.