| 35522-50-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 35522-50-0；132561-86-5
• 化学式: C₁₂H₁₂O
• 分子量: 172.227
• InChiKey: LDZUBLIHRXOABX-BORBHHORSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.81
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  环戊二烯 、 3-Benzhydrylidenetetracyclo-<3.2.0.0^2,7.0^4,6>heptane 以 正戊烷 为溶剂， 反应 11.0h， 以37%的产率得到
  参考文献：
  名称：

  Novel photoreactions of benzhydrylidenequadricyclane and quadricyclanone: a new route to trimethylenemethane and oxyallyl derivatives

  摘要：

  The irradiation of 3-benzhydrylidenequadricyclane (1) generated a trimethylenemethane (TMM) derivative, 3-benzhydrylidenebicyclo[3.2.0]hept-6-ene-2,4-diyl (3), which dimerized and could be chemically captured by molecular oxygen and acrylonitrile, but not by furan, methanol, or ethyl vinyl ether. The triplet nature of 3 was confirmed by EPR, emission, and absorption spectra. By contrast, the irradiation of quadricyclanone (2) generated the singlet oxyallyl (OA), 3-oxobicyclo[3.2.0]hept-6-ene-2,4-diyl (4) which could be captured by furan, methanol, and ethyl vinyl ether, but not by molecular oxygen or acrylonitrile, indicating the zwitterionic and electron-accepting nature of 4.

  DOI：

  10.1021/jo00005a044