1,4-di-(p-chlorophenyl)cyclopenta[d][1,2]oxazine | 109504-04-3

• 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: 1,4-di-(p-chlorophenyl)cyclopenta[d][1,2]oxazine
• 英文别名: 1,4-bis-(4-chloro-phenyl)-cyclopent[d][1,2]oxazine；1,4-Bis-(4-chlor-phenyl)-cyclopent[d][1,2]oxazin
• CAS: 109504-04-3
• 化学式: C₁₉H₁₁Cl₂NO
• 分子量: 340.208
• InChiKey: VBXPFGBTAIBPNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.42
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.03
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  在 吡啶 、 盐酸羟胺 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以86.8%的产率得到1,4-di-(p-chlorophenyl)cyclopenta[d][1,2]oxazine
  参考文献：
  名称：

  一些 1,4-二取代环戊二烯[d][1,2]恶嗪的合成、表征以及电子和结构计算

  摘要：

  Our current work focuses upon the formation and characterization of some 1,4-disubstituted cyclopenta[d][1,2]oxazines via ring closure with hydroxyl-amine on a 1,2-diacyl cyclopentadiene precursor. Recently, we formed and characterized two fused-ring disubstituted oxazines (R = thienyl, 4-chlorophenyl) in high yield, which serve as precursors towards oxazine-based conducting polymers. X-Ray crystallographic analysis of the thienyl oxazine did show favorable pi-pi stacking, critical to effective intermolecular charge transfer. To further evaluate its electronic and optical properties, theoretical calculations were performed on the thienyl oxazine, including Natural Bond Orbital analysis. Calculated values suggest a strong potential for Non-Linear Optical applications.

  DOI：

  10.3987/com-19-14184