| 1346523-28-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1346523-28-1
• 化学式: C₁₆H₂₇NS₂
• 分子量: 297.529
• InChiKey: GOVZXKLJLUTWJL-UHFFFAOYSA-N

物化性质

• 沸点：
  414.6±45.0 °C(predicted)
• 密度：
  1.054±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  19.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  12.89
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 苯 为溶剂， 以98%的产率得到2-undecylthieno[3,4-d]thiazole
  参考文献：
  名称：

  Improved Synthesis of Thienothiazole and Its Utility in Developing Polymers for Photovoltaics

  摘要：

  In response to the structural and electronic limitations of the popular benzo[1,2-b:4,5-b']dithiophene-thieno[3,4-b]thiophene (PBnDT-TT) polymer series, this study explores the design and synthesis of a thienothiazole (TTz) moiety. The synthesis of TTz was streamlined down to four high-yielding steps, resulting in the new polymer PBnDT-TTz for organic solar cells. By incorporating TTz, a nitrogen is directly introduced into the polymer backbone which tunes the HOMO level and eliminates the reliance on external substituents. Compared to its TT analogue, PBnDT-TTz exhibits the same HOMO level of -5.06 eV and the same V-oc of 0.69 eV, yet a higher power conversion efficiency of 2.5%. These promising results demonstrate the benefits of backbone modification and the great potential of TTz in the design of new polymers for organic photovoltaics.

  DOI：

  10.1021/ma201835h
• 作为产物：
  描述：

  月桂酰胺 在 劳森试剂 、 lithium aluminium tetrahydride 、 sodiumsulfide nonahydrate 、 四溴化碳 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 、 二氯甲烷 、 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Improved Synthesis of Thienothiazole and Its Utility in Developing Polymers for Photovoltaics

  摘要：

  In response to the structural and electronic limitations of the popular benzo[1,2-b:4,5-b']dithiophene-thieno[3,4-b]thiophene (PBnDT-TT) polymer series, this study explores the design and synthesis of a thienothiazole (TTz) moiety. The synthesis of TTz was streamlined down to four high-yielding steps, resulting in the new polymer PBnDT-TTz for organic solar cells. By incorporating TTz, a nitrogen is directly introduced into the polymer backbone which tunes the HOMO level and eliminates the reliance on external substituents. Compared to its TT analogue, PBnDT-TTz exhibits the same HOMO level of -5.06 eV and the same V-oc of 0.69 eV, yet a higher power conversion efficiency of 2.5%. These promising results demonstrate the benefits of backbone modification and the great potential of TTz in the design of new polymers for organic photovoltaics.

  DOI：

  10.1021/ma201835h