3-acetyl-3-(3,4-difluorophenyl)pentane-1,5-dicarboxylic acid | 1345025-29-7

• 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-acetyl-3-(3,4-difluorophenyl)pentane-1,5-dicarboxylic acid
• CAS: 1345025-29-7
• 化学式: C₁₅H₁₆F₂O₅
• 分子量: 314.286
• InChiKey: DKNXAUFDXFFTTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  22.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  91.67
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-acetyl-3-(3,4-difluorophenyl)pentane-1,5-dicarboxylic acid 在 乙酸酐 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 21.0h， 生成 1-hydroxy-4-(3,4-difluorophenyl) bicyclo[2.2.2]-octan-3-one
  参考文献：
  名称：

  New Fluorine Substituted Liquid Crystal Containing Bicyclo[2.2.2]Octane Unit

  摘要：

  We have designed and synthesized a new series of liquid crystalline compounds with hybridized three-ring system based on bicyclo[2.2.2]octane unit together with fluorine substituted phenyl and biphenyl fragments. The key stages of the synthesis are alkylation of substituted benzene in concentrated sulfuric acid by bicyclo[2.2.2]octanoles and further cross-coupling between 3,4-difluorophenylboronic acid and the alkylation product. The influence of bicyclo[2.2.2]octane unit position in mesogenic core and fluorine substituents onto a phase transitions of the liquid crystals is discussed.

  DOI：

  10.1080/15421406.2011.570136
• 作为产物：
  描述：

  3,4-二氟苯基丙烷-2-酮 在 水 、 苄基三乙基氢氧化铵 、 sodium hydroxide 作用下， 以 甲醇 、 叔丁醇 为溶剂， 反应 32.0h， 生成 3-acetyl-3-(3,4-difluorophenyl)pentane-1,5-dicarboxylic acid
  参考文献：
  名称：

  New Fluorine Substituted Liquid Crystal Containing Bicyclo[2.2.2]Octane Unit

  摘要：

  We have designed and synthesized a new series of liquid crystalline compounds with hybridized three-ring system based on bicyclo[2.2.2]octane unit together with fluorine substituted phenyl and biphenyl fragments. The key stages of the synthesis are alkylation of substituted benzene in concentrated sulfuric acid by bicyclo[2.2.2]octanoles and further cross-coupling between 3,4-difluorophenylboronic acid and the alkylation product. The influence of bicyclo[2.2.2]octane unit position in mesogenic core and fluorine substituents onto a phase transitions of the liquid crystals is discussed.

  DOI：

  10.1080/15421406.2011.570136