Benzene-1,4-diamine; 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione | 5976-49-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Benzene-1,4-diamine; 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
• 英文别名: benzene-1,4-diamine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
• CAS: 5976-49-8
• 化学式: C₆Cl₄O₂*C₆H₈N₂
• 分子量: 354.02
• InChiKey: VXABSRYXAADKLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四氯苯醌 、 对苯二胺 以 甲醇 为溶剂， 生成 Benzene-1,4-diamine; 2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
  参考文献：
  名称：

  Hydrogen transfer in the reaction of p-phenylenediamine with chloranil

  摘要：

  Stage of electron transfer between p-phenylenediamines and chloranil in methanol was studied and a strictly reversible redox conversion of reagents was observed at low temperatures of -50 to -90A degrees C. At positive temperatures, the proton transfer initiates a polycondensation yielding a polyaminoquinone of brown color. The nature of the absorption bands of charge-transfer complexes in the visible spectral range is discussed. Quantum-chemical calculations of excited reaction complexes and of absorption spectra of polyaminoquinone were performed.

  DOI：

  10.1134/s1070427209040053