3-{5-[4-(di-p-tolylamino)styryl]-4-methylthiophen-2-yl}-2-cyanoacrylic acid | 1241949-20-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-{5-[4-(di-p-tolylamino)styryl]-4-methylthiophen-2-yl}-2-cyanoacrylic acid
• CAS: 1241949-20-1
• 化学式: C₃₁H₂₆N₂O₂S
• 分子量: 490.626
• InChiKey: LUGUGIYXUOUQDI-UHFFFAOYSA-N

物化性质

• 沸点：
  706.2±60.0 °C(predicted)
• 密度：
  1.266±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.31
• 重原子数：
  36.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  64.33
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  5-[p-(di-p-tolylamino)styryl]-4-methylthiophene-2-carbaldehyde 、 氰乙酸 在 哌啶 作用下， 以 乙腈 为溶剂， 反应 12.0h， 以78%的产率得到3-{5-[4-(di-p-tolylamino)styryl]-4-methylthiophen-2-yl}-2-cyanoacrylic acid
  参考文献：
  名称：

  Low-cost dyes based on methylthiophene for high-performance dye-sensitized solar cells

  摘要：

  Three donor-acceptor, pi-conjugated (D-pi-A) dyes containing methylthiophene or vinylene methylthiophene as pi-conjugated spacer were utilised in dye-sensitized nanocrystalline TiO2 solar cells. The relationship between the structure of the dyes and their photophysical, electrochemical and photovoltaic properties was investigated systematically. The vinyl unit, introduced as the pi-conjugated spacer, leads to unfavorable back-electron transfer and decrease of the open-circuit voltage. A dye-sensitized solar cell based on 2-cyano-3-(5-(4-(diphenylamino)phenyl)-4-methylthiophenyl-2-yl) acrylic acid displayed the most efficient solar-to-electricity conversion efficiency of the dyes with a maximum eta value of 8.27% (V-oc = 0.72 V, J(sc) = 15.76 mA cm(-2), FF = 0.73) under simulated AM 1.5 G solar irradiation (100 mW cm(-2)). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.03.029