4-Oxo-2,4-dithiophen-2-ylbutanenitrile | 1351034-60-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Oxo-2,4-dithiophen-2-ylbutanenitrile
• CAS: 1351034-60-0
• 化学式: C₁₂H₉NOS₂
• 分子量: 247.342
• InChiKey: DGQNJNTWFVXFOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  97.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-Oxo-2,4-dithiophen-2-ylbutanenitrile 在 ammonium acetate 作用下， 以 正丁醇 为溶剂， 反应 24.0h， 生成 N-(3,5-dithiophen-2-yl-1H-pyrrol-2-yl)-3,5-dithiophen-2-ylpyrrol-2-imine
  参考文献：
  名称：

  Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes

  摘要：

  In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore.

  DOI：

  10.1021/jo201413b
• 作为产物：
  描述：

  potassium cyanide 、 1,3-二-2-噻吩基-2-丙烯醛基-1-酮 在 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 0.25h， 以36%的产率得到4-Oxo-2,4-dithiophen-2-ylbutanenitrile
  参考文献：
  名称：

  Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes

  摘要：

  In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore.

  DOI：

  10.1021/jo201413b

文献信息

• Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes
  作者：Xinfu Zhang、Haibo Yu、Yi Xiao

  DOI：10.1021/jo201413b

  日期：2012.1.6

  In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore.