| 1048344-82-6

• 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
• CAS: 1048344-82-6
• 化学式: C₂₂H₂₄BrClO₄
• 分子量: 467.787
• InChiKey: HRQARWNURDMZGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.79
• 重原子数：
  28.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,4-丁二醇 、 在 三乙胺 作用下， 以 苯 为溶剂， 以10%的产率得到butane-1,4-diyl bis[3-bromo-4-(4-octyloxybenzoyloxy)benzoate]
  参考文献：
  名称：

  Synthesis and mesomorphic properties of esters derived from alkanediols

  摘要：

  New alkane-alpha,omega-diyl esters, propane-1,3-diyl and butane-1,4-diyl bis[4-(4-alkoxybenzoyloxy)-3-bromobenzoates], were synthesized and were found to form nematic mesophase. The effects of the lateral substituent and the length of the central and terminal hydrocarbon chains on the mesomorphic properties of butane-1,4-diyl bis[4-(4-alkoxybenzoyloxy)-3-bromobenzoates] were studied. Structural factors responsible for mesogenic properties of these compounds were determined by conformation analysis.

  DOI：

  10.1134/s1070428007120068
• 作为产物：
  描述：

  3-bromo-4-(4-octyloxybenzoyloxy)benzoic acid 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 9.5h， 生成
  参考文献：
  名称：

  Synthesis and mesomorphic properties of esters derived from alkanediols

  摘要：

  New alkane-alpha,omega-diyl esters, propane-1,3-diyl and butane-1,4-diyl bis[4-(4-alkoxybenzoyloxy)-3-bromobenzoates], were synthesized and were found to form nematic mesophase. The effects of the lateral substituent and the length of the central and terminal hydrocarbon chains on the mesomorphic properties of butane-1,4-diyl bis[4-(4-alkoxybenzoyloxy)-3-bromobenzoates] were studied. Structural factors responsible for mesogenic properties of these compounds were determined by conformation analysis.

  DOI：

  10.1134/s1070428007120068