1-chloro-3-fluorocubane | 918148-36-4

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 英文名称: 1-chloro-3-fluorocubane
• CAS: 918148-36-4
• 化学式: C₈H₆ClF
• 分子量: 156.587
• InChiKey: LNEBTZDKANCTDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-chloro-3-fluorocubane 在 溶剂黄146 iron(III)-acetylacetonate 、 全氟己基碘烷 、 过氧化苯甲酰 作用下， 反应 48.0h， 以33%的产率得到1-chloro-3-fluoro-5-iodocubane
  参考文献：
  名称：

  Pseudotetrahedral Polyhalocubanes:  Synthesis, Structures, and Parity Violating Energy Differences

  摘要：

  All possible pseudotetrahedral, stable polyhalocubanes were prepared, and their structures were proven by NMR spectroscopy and X-ray crystallography. Parity violating energy differences (DeltaEpv) and vibrational frequency shifts were computed. The DeltaEpv values are predicted to be one to two orders of magnitude smaller than those for the corresponding polyhalomethanes. However, the DeltaEpv energy ordering is the same as that for the methane analogues. For both substance classes, the (S) isomers are, with the exception of the bromochlorofluoroiodo derivatives, more stable than the (R) forms.

  DOI：

  10.1021/ja060781p
• 作为产物：
  描述：

  fluorocubane 在 次氯酸叔丁酯 作用下， 以 四氯化碳 为溶剂， 反应 0.33h， 以37%的产率得到1-chloro-3-fluorocubane
  参考文献：
  名称：

  Pseudotetrahedral Polyhalocubanes:  Synthesis, Structures, and Parity Violating Energy Differences

  摘要：

  All possible pseudotetrahedral, stable polyhalocubanes were prepared, and their structures were proven by NMR spectroscopy and X-ray crystallography. Parity violating energy differences (DeltaEpv) and vibrational frequency shifts were computed. The DeltaEpv values are predicted to be one to two orders of magnitude smaller than those for the corresponding polyhalomethanes. However, the DeltaEpv energy ordering is the same as that for the methane analogues. For both substance classes, the (S) isomers are, with the exception of the bromochlorofluoroiodo derivatives, more stable than the (R) forms.

  DOI：

  10.1021/ja060781p