(E)-benzoic acid 4-octyloxy-4-<2-(4-bromophenyl)ethyl>phenyl ester | 70139-13-8

• 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: (E)-benzoic acid 4-octyloxy-4-<2-(4-bromophenyl)ethyl>phenyl ester
• CAS: 70139-13-8
• 化学式: C₂₉H₃₁BrO₃
• 分子量: 507.467
• InChiKey: BNJVWYLBUQNCNU-CMDGGOBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.58
• 重原子数：
  33.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (E)-benzoic acid 4-octyloxy-4-<2-(4-bromophenyl)ethyl>phenyl ester 在 copper(l) cyanide 作用下， 以 various solvent(s) 为溶剂， 反应 5.0h， 以83%的产率得到(E)-benzoic acid 4-octyloxy-4-<2-(4-cyanophenyl)ethenyl>phenyl ester
  参考文献：
  名称：

  Smectic–smectic phase transitions in binary liquid‐crystalline mixtures of DB₅–T₈

  摘要：

  We have used high-resolution x-ray diffraction and ac calorimetry to study the liquid–crystalline smectic-A-smectic-A phase transitions in binary mixtures of polar mesogenic compounds DB5 [benzoic acid, (4-cyano)-4-[(4-pentylphenoxy) carbonyl] phenyl ester] and T8 [(E)-benzoic acid, 4-octyloxy-4-[2-(4-cyanophenyl) ethenyl] phenyl ester]. A detailed synthesis for each of these compounds is presented. The smectic A1 phase in this system shows two collinear diffuse x-ray maxima at incommensurate wave vectors, indicating a tendency to form the predicted Ai1 phase with two strongly coupled density modulations having incommensurate wavelengths. The Ad peak position, while both temperature and concentration dependent, is remarkably constant along the N–Ad phase boundary. In the vicinity of 16 mol % T8, both the x-ray and heat-capacity results are reproducibly history dependent. The simultaneous observation of sharp A2 and Ad peaks most likely results from phase coexistence, but a condensed incommensurate Ai2 phase cannot be ruled out.

  DOI：

  10.1063/1.457798
• 作为产物：
  描述：

  4-正辛氧苯甲酸甲酯 在 吡啶 、 氢氧化钾 、 氯化亚砜 作用下， 以 甲醇 为溶剂， 反应 49.0h， 生成 (E)-benzoic acid 4-octyloxy-4-<2-(4-bromophenyl)ethyl>phenyl ester
  参考文献：
  名称：

  Smectic–smectic phase transitions in binary liquid‐crystalline mixtures of DB₅–T₈

  摘要：

  We have used high-resolution x-ray diffraction and ac calorimetry to study the liquid–crystalline smectic-A-smectic-A phase transitions in binary mixtures of polar mesogenic compounds DB5 [benzoic acid, (4-cyano)-4-[(4-pentylphenoxy) carbonyl] phenyl ester] and T8 [(E)-benzoic acid, 4-octyloxy-4-[2-(4-cyanophenyl) ethenyl] phenyl ester]. A detailed synthesis for each of these compounds is presented. The smectic A1 phase in this system shows two collinear diffuse x-ray maxima at incommensurate wave vectors, indicating a tendency to form the predicted Ai1 phase with two strongly coupled density modulations having incommensurate wavelengths. The Ad peak position, while both temperature and concentration dependent, is remarkably constant along the N–Ad phase boundary. In the vicinity of 16 mol % T8, both the x-ray and heat-capacity results are reproducibly history dependent. The simultaneous observation of sharp A2 and Ad peaks most likely results from phase coexistence, but a condensed incommensurate Ai2 phase cannot be ruled out.

  DOI：

  10.1063/1.457798