2-(2-nitro-1-phenylethoxy)-5-phenyltetrahydro-1,2-oxazole-3,3-dicarbonitrile | 1345735-45-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 2-(2-nitro-1-phenylethoxy)-5-phenyltetrahydro-1,2-oxazole-3,3-dicarbonitrile
• 英文别名: 2-(2-nitro-1-phenylethoxy)-5-phenyl-1,2-oxazolidine-3,3-dicarbonitrile；2-(2-Nitro-1-phenylethoxy)-5-phenyltetrahydro-1,2-oxazole-3,3-dicarbonitrile
• CAS: 1345735-45-6
• 化学式: C₁₉H₁₆N₄O₄
• 分子量: 364.36
• InChiKey: UTFYJEZYHZTEKA-UHFFFAOYSA-N

物化性质

• 沸点：
  591.2±60.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(2-nitro-1-phenylethoxy)-5-phenyltetrahydro-1,2-oxazole-3,3-dicarbonitrile 在 水 、 溶剂黄146 作用下， 反应 1.0h， 以70%的产率得到3-cyano-5-phenyl-4,5-dihydroisoxazole-N-oxide
  参考文献：
  名称：

  Acid and alkaline hydrolysis of substituted 5-aryl-1,2-oxazolidine-3,3-dicarbonitriles

  摘要：

  DOI：

  10.1134/s1070428011120268
• 作为产物：
  描述：

  苯乙烯 、 2,2-二硝基丙二腈 以 乙醚 为溶剂， 以25%的产率得到2-(2-nitro-1-phenylethoxy)-5-phenyltetrahydro-1,2-oxazole-3,3-dicarbonitrile
  参考文献：
  名称：

  Reaction of 2,2-dinitromalononitrile with arylalkenes

  摘要：

  2,2-Dinitromalononitrile reacted with phenylethene and 1-phenylpropene through intermediate aci-nitromalononitrile ester and subsequent 1,3-dipolar cycloaddition of the second alkene molecule with formation of substituted 5-phenyltetrahydroisoxazole-3,3-dicarbonitriles. Reactions of 2,2-dinitromalononitrile with 2-phenylpropene or p-methoxyphenylethene resulted in the formation of 2-(1-aryl-2-nitroethyl)-2-nitromalononitriles. 1,1-Diarylethenes reacted with 2,2-dinitromalononitrile to give conjugated 1,1-diaryl-2-nitroethenes due to steric hindrances.

  DOI：

  10.1134/s107042801109003x

文献信息

• Reaction of 2,2-dinitromalononitrile with arylalkenes
  作者：I. G. Pak、A. G. Tyrkov

  DOI：10.1134/s107042801109003x

  日期：2011.9

  2,2-Dinitromalononitrile reacted with phenylethene and 1-phenylpropene through intermediate aci-nitromalononitrile ester and subsequent 1,3-dipolar cycloaddition of the second alkene molecule with formation of substituted 5-phenyltetrahydroisoxazole-3,3-dicarbonitriles. Reactions of 2,2-dinitromalononitrile with 2-phenylpropene or p-methoxyphenylethene resulted in the formation of 2-(1-aryl-2-nitroethyl)-2-nitromalononitriles. 1,1-Diarylethenes reacted with 2,2-dinitromalononitrile to give conjugated 1,1-diaryl-2-nitroethenes due to steric hindrances.
• Acid and alkaline hydrolysis of substituted 5-aryl-1,2-oxazolidine-3,3-dicarbonitriles
  作者：I. G. Pak、A. G. Tyrkov

  DOI：10.1134/s1070428011120268

  日期：2011.12