4-nitrobenzyl 2-(4-n-octyloxybenzoyloxy)-5-formylbenzoate | 176047-71-5

• 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: 4-nitrobenzyl 2-(4-n-octyloxybenzoyloxy)-5-formylbenzoate
• 英文别名: (4-Nitrophenyl)methyl 5-formyl-2-(4-octoxybenzoyl)oxybenzoate
• CAS: 176047-71-5
• 化学式: C₃₀H₃₁NO₈
• 分子量: 533.578
• InChiKey: RMKYJZCXYJHEDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  39
• 可旋转键数：
  16
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  125
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-nitrobenzyl 2-(4-n-octyloxybenzoyloxy)-5-formylbenzoate 在 chromium(VI) oxide 作用下， 以 溶剂黄146 为溶剂， 反应 12.0h， 生成 3-(4-nitrobenzyloxycarbonyl)-4-(4-n-octyloxybenzoyloxy)benzoic acid
  参考文献：
  名称：

  Novel Mesogenic Benzoic Acids with Large Branches I. Synthesis, Liquid Crystalline Properties and Crystal Structure Analyses of 3-(4-Subst.-benzyloxycarbonyl)-4-(4-n-octyloxybenzoyloxy) benzoic Acids

  摘要：

  New benzoyloxybenzoic acids bearing both terminal and lateral groups have been synthesized. Substituted aryl rings are laterally attached to the basic mesogens by means of an odd-numbered spacer. Therefore, liquid crystalline behaviour can be observed at high temperatures.The crystal and molecular structure of 3-(4-cyano-benzyloxycarbonyl)-4-(4-n-octyloxybenzoloxy)benzoic acid 3b has been determined by X-ray analysis. 3b crystallizes in space group P2(1)/n with four molecules in a unit cell of the following dimensions: a = 15.682(2), b = 7.701(1), c = 23.107(3) Angstrom, beta = 97.69(1)degrees. The structure was solved by direct methods and refined to an R value of 0.057 for 3684 observed reflections.The molecules of 3b are associated to dimers with a shape unusual for mesogens exhibiting nematic and smectic phases. In the crystal the dimers are closely packed to ribbons which on their part are connected to lamellar sheets. The nitro-substituted homologue 3c was proved to be isostructural with 3b.

  DOI：

  10.1080/10587259608034063
• 作为产物：
  描述：

  5-甲酰水杨酸 在 三乙胺 、 potassium iodide 作用下， 以 丙酮 、 甲苯 为溶剂， 反应 9.0h， 生成 4-nitrobenzyl 2-(4-n-octyloxybenzoyloxy)-5-formylbenzoate
  参考文献：
  名称：

  Novel Mesogenic Benzoic Acids with Large Branches I. Synthesis, Liquid Crystalline Properties and Crystal Structure Analyses of 3-(4-Subst.-benzyloxycarbonyl)-4-(4-n-octyloxybenzoyloxy) benzoic Acids

  摘要：

  New benzoyloxybenzoic acids bearing both terminal and lateral groups have been synthesized. Substituted aryl rings are laterally attached to the basic mesogens by means of an odd-numbered spacer. Therefore, liquid crystalline behaviour can be observed at high temperatures.The crystal and molecular structure of 3-(4-cyano-benzyloxycarbonyl)-4-(4-n-octyloxybenzoloxy)benzoic acid 3b has been determined by X-ray analysis. 3b crystallizes in space group P2(1)/n with four molecules in a unit cell of the following dimensions: a = 15.682(2), b = 7.701(1), c = 23.107(3) Angstrom, beta = 97.69(1)degrees. The structure was solved by direct methods and refined to an R value of 0.057 for 3684 observed reflections.The molecules of 3b are associated to dimers with a shape unusual for mesogens exhibiting nematic and smectic phases. In the crystal the dimers are closely packed to ribbons which on their part are connected to lamellar sheets. The nitro-substituted homologue 3c was proved to be isostructural with 3b.

  DOI：

  10.1080/10587259608034063

文献信息

• Novel Mesogenic Benzoic Acids with Large Branches I. Synthesis, Liquid Crystalline Properties and Crystal Structure Analyses of 3-(4-Subst.-benzyloxycarbonyl)-4-(4-<i>n</i>-octyloxybenzoyloxy) benzoic Acids
  作者：W. Weissflog、E. Dietzmann、C. Stützer、M. Drewello、F. Hoffmann、H. Hartung

  DOI：10.1080/10587259608034063

  日期：1996.1

  New benzoyloxybenzoic acids bearing both terminal and lateral groups have been synthesized. Substituted aryl rings are laterally attached to the basic mesogens by means of an odd-numbered spacer. Therefore, liquid crystalline behaviour can be observed at high temperatures.The crystal and molecular structure of 3-(4-cyano-benzyloxycarbonyl)-4-(4-n-octyloxybenzoloxy)benzoic acid 3b has been determined by X-ray analysis. 3b crystallizes in space group P2(1)/n with four molecules in a unit cell of the following dimensions: a = 15.682(2), b = 7.701(1), c = 23.107(3) Angstrom, beta = 97.69(1)degrees. The structure was solved by direct methods and refined to an R value of 0.057 for 3684 observed reflections.The molecules of 3b are associated to dimers with a shape unusual for mesogens exhibiting nematic and smectic phases. In the crystal the dimers are closely packed to ribbons which on their part are connected to lamellar sheets. The nitro-substituted homologue 3c was proved to be isostructural with 3b.