(3aS,7aS)-4-methyl-3a,7a-dihydro-2-benzofuran-1,1,3,3-tetracarbonitrile | 3041-42-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异苯并呋喃
• 英文名称: (3aS,7aS)-4-methyl-3a,7a-dihydro-2-benzofuran-1,1,3,3-tetracarbonitrile
• CAS: 3041-42-7；140668-81-1
• 化学式: C₁₃H₈N₄O
• 分子量: 236.233
• InChiKey: RZHQNOXRTGQETH-WDEREUQCSA-N

物化性质

• 沸点：
  588.1±50.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  甲苯 、 四氰基环氧乙烷 反应 18.0h， 生成 (3aS,7aS)-4-methyl-3a,7a-dihydro-2-benzofuran-1,1,3,3-tetracarbonitrile 、 (3aS,7aR)-5-methyl-3a,7a-dihydro-2-benzofuran-1,1,3,3-tetracarbonitrile
  参考文献：
  名称：

  The benzene ring as a dipolarophile: Reactions of monosubstituted benzenes with tetracyanoethylene oxide

  摘要：

  The reaction of tetracyanoethylene oxide on one hand and toluene, chlorobenzene, fluorobenzene, anisole, and nitrobenzene, on the other, has been studied. Toluene and the halogenobenzenes yield mixture of monoadducts, anisole yield p-methoxyphenylmalononitrile and its dimer and nitrobenzene does not react. These results are discussed with the help of a qualitative orbital model. H-1-NMR analysis of some monoadducts has been carried out.

  DOI：

  10.1007/bf01045302

文献信息

• The benzene ring as a dipolarophile: Reactions of monosubstituted benzenes with tetracyanoethylene oxide
  作者：A. de la Hoz、C. Pardo、J. Elguero、M. L. Jimeno

  DOI：10.1007/bf01045302

  日期：1992.1

  The reaction of tetracyanoethylene oxide on one hand and toluene, chlorobenzene, fluorobenzene, anisole, and nitrobenzene, on the other, has been studied. Toluene and the halogenobenzenes yield mixture of monoadducts, anisole yield p-methoxyphenylmalononitrile and its dimer and nitrobenzene does not react. These results are discussed with the help of a qualitative orbital model. H-1-NMR analysis of some monoadducts has been carried out.