4-(4-nitrobenzylidene)-2-(2-fluorophenyl)-5(4H)-oxazolone | 313649-64-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-(4-nitrobenzylidene)-2-(2-fluorophenyl)-5(4H)-oxazolone
• 英文别名: 2-(2-Fluorophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
• CAS: 313649-64-8
• 化学式: C₁₆H₉FN₂O₄
• mdl: MFCD00398997
• 分子量: 312.257
• InChiKey: JYSXZZLFHOHRBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  邻氟苯甲酰氯 在 水 、 sodium acetate 、 乙酸酐 、 碳酸氢钠 、 sodium hydroxide 作用下， 以 2-甲基四氢呋喃 、 水 为溶剂， 反应 8.5h， 生成 4-(4-nitrobenzylidene)-2-(2-fluorophenyl)-5(4H)-oxazolone
  参考文献：
  名称：

  Substituents Effect on the Erlenmeyer−Plöchl Reaction: Understanding an Observed Process Reaction Time

  摘要：

  A systematic study on hippuric acid substituents was performed in order to better understand the influence of stereoelectronic factors on the Erlenmeyer reaction rate. In addition, two reaction systems were evaluated: Hunig's base solvent free conditions and catalytic sodium acetate in 2-methyl-THF. The effect on reaction rate of electron withdrawing and electron donating groups are reported. Specifically, the study led to the conclusion that stereoelectronic factors have significant influence in one of our key Erlenmeyer reaction by affecting its reaction rate.

  DOI：

  10.1021/op100032s

文献信息

• Substituents Effect on the Erlenmeyer−Plöchl Reaction: Understanding an Observed Process Reaction Time
  作者：Flavio Chavez、Nicole Kennedy、Thimma Rawalpally、R. Thomas Williamson、Thomas Cleary

  DOI：10.1021/op100032s

  日期：2010.5.21

  A systematic study on hippuric acid substituents was performed in order to better understand the influence of stereoelectronic factors on the Erlenmeyer reaction rate. In addition, two reaction systems were evaluated: Hunig's base solvent free conditions and catalytic sodium acetate in 2-methyl-THF. The effect on reaction rate of electron withdrawing and electron donating groups are reported. Specifically, the study led to the conclusion that stereoelectronic factors have significant influence in one of our key Erlenmeyer reaction by affecting its reaction rate.