[3-Fluoro-4-[(3-fluorophenyl)diazenyl]phenyl] 4-decoxybenzoate | 1413929-09-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: [3-Fluoro-4-[(3-fluorophenyl)diazenyl]phenyl] 4-decoxybenzoate
• 英文别名: [3-fluoro-4-[(3-fluorophenyl)diazenyl]phenyl] 4-decoxybenzoate
• CAS: 1413929-09-5
• 化学式: C₂₉H₃₂F₂N₂O₃
• 分子量: 494.581
• InChiKey: ZNRKUSMSCCISHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.8
• 重原子数：
  36
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  60.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(癸氧基)苯甲酸 、 4-(3-fluorophenylazo)-3-fluoro phenol 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 生成 [3-Fluoro-4-[(3-fluorophenyl)diazenyl]phenyl] 4-decoxybenzoate
  参考文献：
  名称：

  Effect of the Relative Orientation of the Two Fluoro-Substituents on the Mesophase Behavior of Phenylazophenyl Benzoates

  摘要：

  Four novel types of laterally di-fluoro substituted 4-(2'-(or 3'-) fluoro phenylazo)-2-(or 3-) fluoro phenyl-4 ''-alkoxybenzoates were prepared and investigated for their mesophase behavior. In order to deduce the most probable conformation for each of the positional isomers investigated, the dipole moments for each of the four novel types have been determined experimentally in benzene at 30 degrees C and compared with those theoretically calculated using molecular modeling program. Probable conformations deduced were found to vary according to the relative orientations of the two fluorine atoms. The results were used to correlate the mesophase behavior, in pure and mixed derivatives, with the conformation deduced for each series. The study aims to investigate the effect of the spatial orientation of the two lateral fluoro-substituents on the mesomorphic properties in their pure and mixed states.

  DOI：

  10.1080/10426507.2012.660867