pentabromophenyl-perdeuterodecyl ether | 623572-10-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: pentabromophenyl-perdeuterodecyl ether
• CAS: 623572-10-1
• 化学式: C₁₆H₂₁Br₅O
• 分子量: 649.695
• InChiKey: PTOOTYFISHGOAG-SLBGAMDCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.02
• 重原子数：
  22.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  苯乙炔 、 pentabromophenyl-perdeuterodecyl ether 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 、 三苯基膦 作用下， 反应 42.0h， 以60%的产率得到pentakis(phenylethynyl)phenyl-perdeuterodecyl ether
  参考文献：
  名称：

  Chemically-Induced Discotic Liquid Crystals. Structural Studies with Nmr Spectroscopy

  摘要：

  Deuterium NMR spectroscopy provides an especially important technique with which to investigate a wide range of liquid crystal behaviour. Here, we describe its use in the structural study of liquid crystals formed from discotic or disc-like molecules and, to illustrate the breadth and power of the NMR method, we have selected two systems in which the liquid crystal phases are chemically induced. The binary mixtures are similar in that one component is a radial multiyne but differ significantly in the nature of the chemical inductor. In one case the inductor is a nitrated fluorenone which has a similar anisotropy to the radial multiyne while for the second system the inductor, a substituted o-xylene is considerably smaller and far less anisotropic. By measuring the deuterium NMR spectra of suitably deuteriated versions of the components we show how it is possible to investigate the orientational order of the components in the various induced phases, their effective molecular symmetry, the molecular geometry, the chain flexibility and orientational order together with the phase symmetry. The results of these investigations are described and explained.

  DOI：

  10.1080/15421400390213311
• 作为产物：
  描述：

  正癸酸 在 platinum on activated charcoal 吡啶 、 lithium aluminium deuteride 、 氘氧化钠 、 sodium hydride 作用下， 以 四氢呋喃 、 重水 、 N,N-二甲基甲酰胺 为溶剂， 反应 304.0h， 生成 pentabromophenyl-perdeuterodecyl ether
  参考文献：
  名称：

  Chemically-Induced Discotic Liquid Crystals. Structural Studies with Nmr Spectroscopy

  摘要：

  Deuterium NMR spectroscopy provides an especially important technique with which to investigate a wide range of liquid crystal behaviour. Here, we describe its use in the structural study of liquid crystals formed from discotic or disc-like molecules and, to illustrate the breadth and power of the NMR method, we have selected two systems in which the liquid crystal phases are chemically induced. The binary mixtures are similar in that one component is a radial multiyne but differ significantly in the nature of the chemical inductor. In one case the inductor is a nitrated fluorenone which has a similar anisotropy to the radial multiyne while for the second system the inductor, a substituted o-xylene is considerably smaller and far less anisotropic. By measuring the deuterium NMR spectra of suitably deuteriated versions of the components we show how it is possible to investigate the orientational order of the components in the various induced phases, their effective molecular symmetry, the molecular geometry, the chain flexibility and orientational order together with the phase symmetry. The results of these investigations are described and explained.

  DOI：

  10.1080/15421400390213311