5-methyl-2-(4-methylphenyl)-4-(4-octoxybenzoyl)-4H-pyrazol-3-one | 1357473-23-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-methyl-2-(4-methylphenyl)-4-(4-octoxybenzoyl)-4H-pyrazol-3-one
• CAS: 1357473-23-4
• 化学式: C₂₆H₃₂N₂O₃
• 分子量: 420.552
• InChiKey: CLSOWXDZRCBFJP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  31
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  59
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-正辛氧基苯甲酸 在 氯化亚砜 、 calcium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 生成 5-methyl-2-(4-methylphenyl)-4-(4-octoxybenzoyl)-4H-pyrazol-3-one
  参考文献：
  名称：

  Synthesis and Characterization of Novel Liquid Crystalline Compounds Containing a Pyrazole Ring

  摘要：

  We report the synthesis and liquid crystalline properties of two new homologous series of calamitic liquid crystals containing a substituted pyrazole ring within the central core of 4-(4-n-alkoxybenzoyl)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazole-3-one and 4-(4-n-alkoxybenzoyl)-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazole-3-one and characterization of the compounds done by elemental analysis, FT-IR, H-1-NMR, and mass spectrometry. Phase transition behavior of these compounds was assessed with the help of polarizing optical microscopy (POM) and differential scanning calorimetry (DSC). Both series show liquid crystalline properties from the heptyl homologue. Middle members of Series-A and Series-B exhibit nemetogenic behavior and higher homologues exhibit only smectogenic behavior.

  DOI：

  10.1080/15421406.2011.609043

文献信息

• Synthesis and Characterization of Novel Liquid Crystalline Compounds Containing a Pyrazole Ring
  作者：B. T. Thaker、D. B. Solanki、B. S. Patel、A. D. Vansadia、Y. T. Dhimmar

  DOI：10.1080/15421406.2011.609043

  日期：2012.1.1

  We report the synthesis and liquid crystalline properties of two new homologous series of calamitic liquid crystals containing a substituted pyrazole ring within the central core of 4-(4-n-alkoxybenzoyl)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazole-3-one and 4-(4-n-alkoxybenzoyl)-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazole-3-one and characterization of the compounds done by elemental analysis, FT-IR, H-1-NMR, and mass spectrometry. Phase transition behavior of these compounds was assessed with the help of polarizing optical microscopy (POM) and differential scanning calorimetry (DSC). Both series show liquid crystalline properties from the heptyl homologue. Middle members of Series-A and Series-B exhibit nemetogenic behavior and higher homologues exhibit only smectogenic behavior.