15-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodo-nonadecane | 374678-31-6

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: 15-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodo-nonadecane
• CAS: 374678-31-6
• 化学式: C₂₁H₂₂F₂₁I
• 分子量: 800.277
• InChiKey: LHZGIKYIDBSZSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.46
• 重原子数：
  43.0
• 可旋转键数：
  17.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  15-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodo-nonadecane 在 盐酸 、 锌 作用下， 以 丙醇 、 异辛烷 为溶剂， 反应 2.0h， 以46%的产率得到15-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-nonadecane
  参考文献：
  名称：

  Structure of the Smectic B Phase Formed by Linear and Branched Perfluoroalkyl-Alkanes

  摘要：

  The structure of the smectic B phase formed by perfluorodecylalkanes has been analyzed through the synthesis of three molecules and a careful investigation of their mesophases. Molecules with C-8, C-10 and a branched C-11 alkyl chain were considered. The structure factor analysis of 001 reflexions is consistent with the picture of alternating electron rich and electron poor sublayers. A structural model with segregated perfluoroalkyl chains in the middle of the layer and disordered alkyl chains on each sides is proposed. This model is discussed in terms of space filling arguments: chain lengths, cross section compatibility in the layer and compactness. Infrared dichroic ratios of the CH2 and CF2 stretching modes confirm that perfluoroalkyl subunits are perpendicular to the S-B layer while alkyl ones, in a quasi molten state, fill the remaining layer space.

  DOI：

  10.1080/10587250108025759
• 作为产物：
  描述：

  溴代异辛烷 在 偶氮二异丁腈 、 copper(I) bromide 作用下， 以 乙醚 、 正庚烷 为溶剂， 反应 0.5h， 生成 15-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodo-nonadecane
  参考文献：
  名称：

  Structure of the Smectic B Phase Formed by Linear and Branched Perfluoroalkyl-Alkanes

  摘要：

  The structure of the smectic B phase formed by perfluorodecylalkanes has been analyzed through the synthesis of three molecules and a careful investigation of their mesophases. Molecules with C-8, C-10 and a branched C-11 alkyl chain were considered. The structure factor analysis of 001 reflexions is consistent with the picture of alternating electron rich and electron poor sublayers. A structural model with segregated perfluoroalkyl chains in the middle of the layer and disordered alkyl chains on each sides is proposed. This model is discussed in terms of space filling arguments: chain lengths, cross section compatibility in the layer and compactness. Infrared dichroic ratios of the CH2 and CF2 stretching modes confirm that perfluoroalkyl subunits are perpendicular to the S-B layer while alkyl ones, in a quasi molten state, fill the remaining layer space.

  DOI：

  10.1080/10587250108025759