2-(2-chloro-4-methylphenylimino)-4,5-bis(5-methyl-2-furyl)-1,3-dioxole | 1147492-18-9

• 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: 2-(2-chloro-4-methylphenylimino)-4,5-bis(5-methyl-2-furyl)-1,3-dioxole
• 英文别名: N-(2-chloro-4-methylphenyl)-4,5-bis(5-methylfuran-2-yl)-1,3-dioxol-2-imine
• CAS: 1147492-18-9
• 化学式: C₂₀H₁₆ClNO₄
• 分子量: 369.804
• InChiKey: KGPHUGPLBYEEIT-UHFFFAOYSA-N

物化性质

• 沸点：
  491.2±55.0 °C(predicted)
• 密度：
  1.33±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  57.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,2-bis(5-methyl-2-furanyl)-1,2-ethanedione 、 2-chloro-4-methylphenylcarbonimidoyl dichloride 以73%的产率得到2-(2-chloro-4-methylphenylimino)-4,5-bis(5-methyl-2-furyl)-1,3-dioxole
  参考文献：
  名称：

  Electrochemical synthesis of 2-arylimino-4,5-di(2-furyl)-1,3-dioxoles and (E)-1,2-di(2-furyl)vinylene bis(N-arylchloroformimidates). HF and B3LYP computational study of the topomerization mechanism of aryliminodioxoles

  摘要：

  Cathodic reductions of 2,2'-furils in the presence of bi-arylcarbonimidoyl dichlorides lead to 2-arylimino-4,5-di(2-furyl)-1,3-dioxoles in high yields. along with minor amounts of (E)-1,2-di(2-furyl)vinylene bis(N-arylchloroformimidates). HF and B3LTP density functional theory methods have been applied to the determination of Molecular geometries and to Study the topomerization mechanism of aryliminodioxoles. The molecular structure of (E)-1,2-di(2-furyl)vinylene bis[N-(2-chloro-4-methylphenyl)chloroformimidate] has been determined by X-ray crystallography and compared with the calculated Structure. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.082

文献信息

• Electrochemical synthesis of 2-arylimino-4,5-di(2-furyl)-1,3-dioxoles and (E)-1,2-di(2-furyl)vinylene bis(N-arylchloroformimidates). HF and B3LYP computational study of the topomerization mechanism of aryliminodioxoles
  作者：Antonio Guirado、Andrés Zapata、Raquel Andreu、Carmen Ramírez de Arellano、Peter G. Jones、Jesús Gálvez

  DOI：10.1016/j.tet.2009.02.082

  日期：2009.5

  Cathodic reductions of 2,2'-furils in the presence of bi-arylcarbonimidoyl dichlorides lead to 2-arylimino-4,5-di(2-furyl)-1,3-dioxoles in high yields. along with minor amounts of (E)-1,2-di(2-furyl)vinylene bis(N-arylchloroformimidates). HF and B3LTP density functional theory methods have been applied to the determination of Molecular geometries and to Study the topomerization mechanism of aryliminodioxoles. The molecular structure of (E)-1,2-di(2-furyl)vinylene bis[N-(2-chloro-4-methylphenyl)chloroformimidate] has been determined by X-ray crystallography and compared with the calculated Structure. (C) 2009 Elsevier Ltd. All rights reserved.