| 136933-91-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 136933-91-0
• 化学式: C₅H₃O₂
• 分子量: 95.0776
• InChiKey: DFKROTPKZNJSJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  30.2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-糠醛 在 二叔丁基过氧化物 作用下， 以 various solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Stereodynamics and conformation of furan-3-aldehyde and of its corresponding furoyl σ-radical.

  摘要：

  NOE measurements, combined with MM-2 calculations, predict that the proportion of the Z conformer in the title compound is high enough (14% at room temperature) as to give line broadening effects due to E,Z exchange. Line shape analysis of the dynamic C-13 NMR signals at variable temperature yielded a free energy of activation of 8.3 Kcal/mol. One of the lines of the spectrum of the Z conformer was also directly observed (0.8% at -140-degrees-C, corresponding to 11% at room temperature if the entropy difference is assumed zero). ESR spectra and INDO calculations show that also the sigma-radical (obtained by H-abstraction from the HCO moiety of the title compound) essentially adopts the E conformation.

  DOI：

  10.1016/s0040-4020(01)86570-4