3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenyloxy]butyloxy}benzoic acid | 872002-33-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenyloxy]butyloxy}benzoic acid
• CAS: 872002-33-0
• 化学式: C₅₁H₆₆N₄O₆
• 分子量: 831.108
• InChiKey: PUIPUDRBDLLAFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.58
• 重原子数：
  61.0
• 可旋转键数：
  31.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  125.78
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenyloxy]butyloxy}benzoic acid 、 氰基联苯酚 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， 以67%的产率得到4'-cyanobiphenyl-4-yl 3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyloxy}benzoate
  参考文献：
  名称：

  Influence of the Alkyl Spacer Length on the Phase Transition Behaviour of the λ-Shaped Liquid Crystal

  摘要：

  We reported that a novel A-shaped liquid-crystalline molecule I-6 in which a cyanobiphenyl and two phenylpyrimidine groups are connected to 3, 4-dihydroxybenzoic acid exhibits an incommensurate SmA phase. In the present study, we have prepared the homologous series of the A-shaped molecules I-n (n = 4, 5, 7, 8, 9, 12) and investigated effect of the spacer length on the phase transition behaviour. Compounds I-4, I-8 and I-12 with an even member of atoms in spacer showed the phase sequences of N-SmA-Cr or SmA-Cr. On the other hand, the odd members 1-7 and 1-9 showed the phase sequence of N-SmA-SmCanti-Cr.

  DOI：

  10.1080/15421400590956225
• 作为产物：
  描述：

  ethyl 3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenyloxy]butyloxy}benzoate 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以92%的产率得到3,4-bis{4-[4-(5-octylpyrimidin-2-yl)phenyloxy]butyloxy}benzoic acid
  参考文献：
  名称：

  Influence of the Alkyl Spacer Length on the Phase Transition Behaviour of the λ-Shaped Liquid Crystal

  摘要：

  We reported that a novel A-shaped liquid-crystalline molecule I-6 in which a cyanobiphenyl and two phenylpyrimidine groups are connected to 3, 4-dihydroxybenzoic acid exhibits an incommensurate SmA phase. In the present study, we have prepared the homologous series of the A-shaped molecules I-n (n = 4, 5, 7, 8, 9, 12) and investigated effect of the spacer length on the phase transition behaviour. Compounds I-4, I-8 and I-12 with an even member of atoms in spacer showed the phase sequences of N-SmA-Cr or SmA-Cr. On the other hand, the odd members 1-7 and 1-9 showed the phase sequence of N-SmA-SmCanti-Cr.

  DOI：

  10.1080/15421400590956225