2,8,10,16,20,21-Hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione | 346592-09-4

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 2,8,10,16,20,21-Hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
• 英文别名: 2,8,10,16,20,21-hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
• CAS: 346592-09-4
• 化学式: C₂₁H₁₂F₆O₃
• 分子量: 426.315
• InChiKey: PVNFRYNDLSLIGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  30
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  51.2
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2,8,10,16,20,21-Hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione 在 氢氧化钾 、 一水合肼 作用下， 以 二乙二醇 为溶剂， 以12%的产率得到hexafluoro[3₃](1,3,5)cyclophane
  参考文献：
  名称：

  Synthesis, Electronic Spectra, and Crystal Structural Properties of Fluorinated [3₃](1,3,5)cyclophanes

  摘要：

  [GRAPHICS]Trifluoro and hexafluoro[3(3)](1,3,5)cyclophanes 3 and 4 were synthesized with TosMIC coupling as a key reaction. The pi-pi* absorption bands show blue shifts as the number of fluorine atoms is increased. In the crystalline state, characteristic stacking with the fluorinated benzene rings facing each other is observed in both cases.

  DOI：

  10.1021/ol010003w
• 作为产物：
  描述：

  1,3,5-三氟苯 在 sodium hydroxide 、 三氯化铝 、 溴化乙啶 、 四丁基碘化铵 、 sodium bromide 作用下， 以 二硫化碳 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 2,8,10,16,20,21-Hexafluorotetracyclo[7.7.3.13,15.17,11]henicosa-1(16),2,7,9,11(21),15(20)-hexaene-5,13,18-trione
  参考文献：
  名称：

  Synthesis, Electronic Spectra, and Crystal Structural Properties of Fluorinated [3₃](1,3,5)cyclophanes

  摘要：

  [GRAPHICS]Trifluoro and hexafluoro[3(3)](1,3,5)cyclophanes 3 and 4 were synthesized with TosMIC coupling as a key reaction. The pi-pi* absorption bands show blue shifts as the number of fluorine atoms is increased. In the crystalline state, characteristic stacking with the fluorinated benzene rings facing each other is observed in both cases.

  DOI：

  10.1021/ol010003w

文献信息

• Synthesis, Electronic Spectra, and Crystal Structural Properties of Fluorinated [3₃](1,3,5)cyclophanes
  作者：Toru Koga、Mikio Yasutake、Teruo Shinmyozu

  DOI：10.1021/ol010003w

  日期：2001.5.1

  [GRAPHICS]Trifluoro and hexafluoro[3(3)](1,3,5)cyclophanes 3 and 4 were synthesized with TosMIC coupling as a key reaction. The pi-pi* absorption bands show blue shifts as the number of fluorine atoms is increased. In the crystalline state, characteristic stacking with the fluorinated benzene rings facing each other is observed in both cases.