3,3'-diphenyl-4,4'-bis(1,2,4-triazole) | 41291-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,3'-diphenyl-4,4'-bis(1,2,4-triazole)
• 英文别名: 3,3'-diphenyl-[4,4']bi[1,2,4]triazolyl；4,4'-Bitriazolyl, 3,3'-diphenyl-；3-phenyl-4-(3-phenyl-1,2,4-triazol-4-yl)-1,2,4-triazole
• CAS: 41291-72-9
• 化学式: C₁₆H₁₂N₆
• 分子量: 288.311
• InChiKey: PQBAKHPTISKHKP-UHFFFAOYSA-N

物化性质

• 沸点：
  549.8±33.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  二苯基氯化膦 、 3,3'-diphenyl-4,4'-bis(1,2,4-triazole) 在 吡啶 、 三乙胺 作用下， 反应 6.0h， 以78%的产率得到3,3'-bis(diphenylphosphano)-5,5'-diphenyl-4,4'-bis(1,2,4-triazole)
  参考文献：
  名称：

  Synthesis and Structure of Phosphanylated Bis-Triazoles as Potential Ligands for Chiral Catalysts

  摘要：

  Potential atropisomeric ligands, diphenylphosphane derivatives of bis-triazoles, were synthesized by direct phosphanylation of the starting bis-triazoles with chlorodiphenylphosphane. Their crystal structure was elucidated by X-ray diffractional analysis. The conformations of these compounds were modeled by DFT calculations.

  DOI：

  10.1007/s10593-014-1624-y
• 作为产物：
  描述：

  1,8-Diphenyl-bis-s-triazolo<4,3-b;3',4'-f>pyridazine 在 potassium permanganate 、 potassium hydroxide 作用下， 以 水 为溶剂， 反应 24.0h， 以69%的产率得到3,3'-diphenyl-4,4'-bis(1,2,4-triazole)
  参考文献：
  名称：

  Synthesis and Structure of Phosphanylated Bis-Triazoles as Potential Ligands for Chiral Catalysts

  摘要：

  Potential atropisomeric ligands, diphenylphosphane derivatives of bis-triazoles, were synthesized by direct phosphanylation of the starting bis-triazoles with chlorodiphenylphosphane. Their crystal structure was elucidated by X-ray diffractional analysis. The conformations of these compounds were modeled by DFT calculations.

  DOI：

  10.1007/s10593-014-1624-y

文献信息

• Synthesis and Structure of Phosphanylated Bis-Triazoles as Potential Ligands for Chiral Catalysts
  作者：A. A. Kirilchuk、A. A. Yurchenko、Yu. G. Vlasenko、A. N. Kostyuk、A. B. Rozhenko

  DOI：10.1007/s10593-014-1624-y

  日期：2015.2

  Potential atropisomeric ligands, diphenylphosphane derivatives of bis-triazoles, were synthesized by direct phosphanylation of the starting bis-triazoles with chlorodiphenylphosphane. Their crystal structure was elucidated by X-ray diffractional analysis. The conformations of these compounds were modeled by DFT calculations.