4-{[(4-octyloxyphenyl)carbonyl]oxy}phenyl thiophene-3-carboxylate | 1459717-69-1

• 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: 4-{[(4-octyloxyphenyl)carbonyl]oxy}phenyl thiophene-3-carboxylate
• 英文别名: 3-OCPTC
• CAS: 1459717-69-1
• 化学式: C₂₆H₂₈O₅S
• 分子量: 452.571
• InChiKey: OIMPLDGPHKPCRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.93
• 重原子数：
  32.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  61.83
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4-(4-octyloxybenzoyloxy)-1-benzyloxybenzene 在 palladium 10% on activated carbon 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 丁酮 为溶剂， 反应 5.75h， 生成 4-{[(4-octyloxyphenyl)carbonyl]oxy}phenyl thiophene-3-carboxylate
  参考文献：
  名称：

  Synthesis and Characterization of Two Phenyl Ring Core-Based Thiophene Mesogens

  摘要：

  Novel thiophene mesogens built with two phenyl ring core and alkoxy terminal chains are synthesized by multistep route. The phenyl ring core is connected to thiophene by ester unit at (a) 2-position and (b) 3-position to yield 2-series of mesogens. The structural characterization of them is accomplished by using spectroscopy tools and the mesophase characteristics are evaluated by HOPM and DSC. The C-13 chemical shifts of representative mesogens calculated from DFT by quantum chemical calculations are compared with experimental C-13 chemical shifts and further utilized for structural assignment of core unit carbons. A good agreement between calculated and experimental values is noticed. An enantiotropic nematic phase is confirmed for all the mesogens and accordingly threaded nematic texture in HOPM is observed and is supported by DSC transition enthalpy values. The mesophase as well as thermal stabilities of the mesogens are discussed with reference to terminal chain length and position of the linking unit on thiophene.

  DOI：

  10.1080/15421406.2013.790635