sodium (E)-1-(4-chlorophenyl)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate | 1318767-31-5

• 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: sodium (E)-1-(4-chlorophenyl)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate
• CAS: 1318767-31-5
• 化学式: C₁₂H₉ClNO₃*Na
• 分子量: 273.651
• InChiKey: UGECZLSFTXPNTQ-GMFCBQQYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  73.15
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  sodium (E)-1-(4-chlorophenyl)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate 、 4-溴-5-硝基-1,2-苯二甲腈 以 N,N-二甲基甲酰胺 为溶剂， 以38%的产率得到ethyl (2E)-3-(4-chlorophenyl)-3-cyano-2-(4,5-dicyano-2-nitrophenoxy)acrylate
  参考文献：
  名称：

  Synthesis of Novel Substituted 4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles

  摘要：

  New method has been elaborated for synthesis of novel substituted 4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles by means of activated nucleophilic substitution of the bromine atom in 4-bromo-5-nitrophthalonitrile by treatment of the latter with sodium salts of substituted 3-cyano-2-hydroxy-3-phenyl acrylates followed by reductive cyclisation. The structure of the resulting substituted 4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles has been determined by single crystal X-ray diffraction analysis.

  DOI：

  10.3987/com-10-12128
• 作为产物：
  描述：

  草酸二乙酯 、 对氯苯乙腈 在 sodium hydride 作用下， 以 1,4-二氧六环 、 正己烷 为溶剂， 生成 sodium (E)-1-(4-chlorophenyl)-1-cyano-3-ethoxy-3-oxoprop-1-en-2-olate
  参考文献：
  名称：

  Synthesis of Novel Substituted 4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles

  摘要：

  New method has been elaborated for synthesis of novel substituted 4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles by means of activated nucleophilic substitution of the bromine atom in 4-bromo-5-nitrophthalonitrile by treatment of the latter with sodium salts of substituted 3-cyano-2-hydroxy-3-phenyl acrylates followed by reductive cyclisation. The structure of the resulting substituted 4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6,7-dicarbonitriles has been determined by single crystal X-ray diffraction analysis.

  DOI：

  10.3987/com-10-12128