(2E,4E)-1-(3-nitrophenyl)hepta-2,4,6-trien-1-one | 197169-38-3

• 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: (2E,4E)-1-(3-nitrophenyl)hepta-2,4,6-trien-1-one
• CAS: 197169-38-3
• 化学式: C₁₃H₁₁NO₃
• 分子量: 229.235
• InChiKey: MXGSYBRIZVNOGI-PRKJJMSOSA-N

物化性质

• 沸点：
  384.5±34.0 °C(Predicted)
• 密度：
  1.159±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-巯基乙醇 、 (2E,4E)-1-(3-nitrophenyl)hepta-2,4,6-trien-1-one 在 N,N-二异丙基乙胺 作用下， 生成 (3E,5E)-7-(2-hydroxyethylsulfanyl)-1-(3-nitrophenyl)hepta-3,5-dien-1-one
  参考文献：
  名称：

  Titanium Chelation in Regioselective Michael Additions to Conjugated Dienones and Trienones.

  摘要：

  The site of Michael addition of beta-hetero atom substituted thiols (such as mercaptoethanol) to unsubstituted 2, 4-dienone and 2, 4, 6-trienones is at the terminal (omega) position. This site preference is transferred to the beta site when the addition is accomplished using Ti+4 complexation. These beta site addition products rapidly rearrange to the omega position on base treatment. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01452-4
• 作为产物：
  描述：

  (E)-3-(2-Hydroxy-ethylsulfanyl)-1-(3-nitro-phenyl)-hepta-4,6-dien-1-one 在 N,N-二异丙基乙胺 作用下， 生成 (2E,4E)-1-(3-nitrophenyl)hepta-2,4,6-trien-1-one
  参考文献：
  名称：

  Titanium Chelation in Regioselective Michael Additions to Conjugated Dienones and Trienones.

  摘要：

  The site of Michael addition of beta-hetero atom substituted thiols (such as mercaptoethanol) to unsubstituted 2, 4-dienone and 2, 4, 6-trienones is at the terminal (omega) position. This site preference is transferred to the beta site when the addition is accomplished using Ti+4 complexation. These beta site addition products rapidly rearrange to the omega position on base treatment. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01452-4

文献信息

• Titanium Chelation in Regioselective Michael Additions to Conjugated Dienones and Trienones.
  作者：Stephen J Brocchini、Richard G Lawton

  DOI：10.1016/s0040-4039(97)01452-4

  日期：1997.9

  The site of Michael addition of beta-hetero atom substituted thiols (such as mercaptoethanol) to unsubstituted 2, 4-dienone and 2, 4, 6-trienones is at the terminal (omega) position. This site preference is transferred to the beta site when the addition is accomplished using Ti+4 complexation. These beta site addition products rapidly rearrange to the omega position on base treatment. (C) 1997 Elsevier Science Ltd.