Benzoic acid,3,5-bis[[3-[[3-bromo-5-(methoxycarbonyl)phenyl]ethynyl]phenyl]ethynyl]-,ethyl ester | 388613-55-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: Benzoic acid,3,5-bis[[3-[[3-bromo-5-(methoxycarbonyl)phenyl]ethynyl]phenyl]ethynyl]-,ethyl ester
• CAS: 388613-55-6
• 化学式: C₄₅H₂₈Br₂O₆
• 分子量: 824.522
• InChiKey: ZDZHZHUFFAQJHR-UHFFFAOYSA-N

物化性质

• 沸点：
  895.7±65.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.56
• 重原子数：
  53.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid,3,5-bis[[3-[[3-bromo-5-(methoxycarbonyl)phenyl]ethynyl]phenyl]ethynyl]-,ethyl ester 在 1,3-双[(三甲基硅甲基)乙炔基]苯 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 73.5h， 生成
  参考文献：
  名称：

  Solid-phase approaches toward cyclic oligomers

  摘要：

  Strategies were sought to effect cyclizations of oligo(m-phenylene ethynylene) by exploiting pseudo-high dilution effects on polymer supports. Using Pd/Cu-catalyzed coupling protocols, Merrifield's resin (1% crosslinked chloromethylated polystyrene) proved inadequate for site isolation; inter-site couplings ensued on the flexible support. Conversely, use of the Argopore resin, a more highly crosslinked polystyrene, inhibited inter-site interactions, and no identifiable final product could be separated from the resin. Spectroscopic and mass spectrometric methods indicated that the product from the Argopore resin might be a threaded catenane. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00930-9
• 作为产物：
  描述：

  3,5-Bis-(3-trimethylsilanylethynyl-phenylethynyl)-benzoic acid ethyl ester 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基氟化铵 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.5h， 生成 Benzoic acid,3,5-bis[[3-[[3-bromo-5-(methoxycarbonyl)phenyl]ethynyl]phenyl]ethynyl]-,ethyl ester
  参考文献：
  名称：

  Solid-phase approaches toward cyclic oligomers

  摘要：

  Strategies were sought to effect cyclizations of oligo(m-phenylene ethynylene) by exploiting pseudo-high dilution effects on polymer supports. Using Pd/Cu-catalyzed coupling protocols, Merrifield's resin (1% crosslinked chloromethylated polystyrene) proved inadequate for site isolation; inter-site couplings ensued on the flexible support. Conversely, use of the Argopore resin, a more highly crosslinked polystyrene, inhibited inter-site interactions, and no identifiable final product could be separated from the resin. Spectroscopic and mass spectrometric methods indicated that the product from the Argopore resin might be a threaded catenane. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00930-9