4,5-bis(2,5-di-tert-butyl-4-methoxyphenoxy)phthalonitrile | 1158537-26-8

• 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: 4,5-bis(2,5-di-tert-butyl-4-methoxyphenoxy)phthalonitrile
• 英文别名: 4,5-Bis(2,5-ditert-butyl-4-methoxyphenoxy)benzene-1,2-dicarbonitrile
• CAS: 1158537-26-8
• 化学式: C₃₈H₄₈N₂O₄
• 分子量: 596.81
• InChiKey: XCSQREPBIVZVJF-UHFFFAOYSA-N

物化性质

• 沸点：
  640.7±55.0 °C(predicted)
• 密度：
  1.10±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  84.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,5-bis(2,5-di-tert-butyl-4-methoxyphenoxy)phthalonitrile 在 lithium 、 溶剂黄146 作用下， 以 戊醇 为溶剂， 反应 17.0h， 以30%的产率得到C₁₅₂H₁₉₄N₈O₁₆
  参考文献：
  名称：

  Syntheses and properties of octa-, tetra-, and di-hydroxy-substituted phthalocyanines

  摘要：

  The synthesis and photophysical properties of a new series of zinc(II) phthalocyanines (ZnPcs) bearing multiple hydroxy and tert-butyl groups are reported. The X-ray structures of two phthalonitriles and one ZnPc are presented. All hydroxy-substituted ZnPcs show low fluorescence quantum yields in DMSO and complete fluorescence quenching in aqueous solutions, but high singlet oxygen quantum yields in DMSO (0.2-0.7). Our results suggest that the tetra- and octa-hydroxy ZnPcs might find application as photosensitizers in the PDT treatment of cancer. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.012
• 作为产物：
  描述：

  2,5-二叔丁基-4-甲氧基苯酚 、 4,5-二氯邻苯二甲腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.58h， 以77%的产率得到4,5-bis(2,5-di-tert-butyl-4-methoxyphenoxy)phthalonitrile
  参考文献：
  名称：

  Syntheses and properties of octa-, tetra-, and di-hydroxy-substituted phthalocyanines

  摘要：

  The synthesis and photophysical properties of a new series of zinc(II) phthalocyanines (ZnPcs) bearing multiple hydroxy and tert-butyl groups are reported. The X-ray structures of two phthalonitriles and one ZnPc are presented. All hydroxy-substituted ZnPcs show low fluorescence quantum yields in DMSO and complete fluorescence quenching in aqueous solutions, but high singlet oxygen quantum yields in DMSO (0.2-0.7). Our results suggest that the tetra- and octa-hydroxy ZnPcs might find application as photosensitizers in the PDT treatment of cancer. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.012