dibutyl squarate | 270574-31-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: dibutyl squarate
• 英文别名: 3,4-Dibutoxycyclobutane-1,2-dione
• CAS: 270574-31-7
• 化学式: C₁₂H₂₀O₄
• 分子量: 228.288
• InChiKey: ACLFBEBBBSCFRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  dibutyl squarate 、 3-hexyl-2-methylbenzothiazol-3-ium iodide 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 0.5h， 以69%的产率得到3-butoxy-4-[(3-hexylbenzothiazol-2(3H)-ylidene)methyl]-3-cyclobutene-1,2-dione
  参考文献：
  名称：

  Molecular Design of Near-IR Harvesting Unsymmetrical Squaraine Dyes

  摘要：

  The functionalized unsymmetrical benzothiazole squaraine organic sensitizers 5-carboxy-2-({3-[(3-hexylbenzothiazol-2(3H)-ylidene}methyl]-2-hydroxy-4-oxo-2-cyclobuten-l-ylidenelmethyl)-1-hexy1-3,3-dimethyl-3H-indolium (hereafter named as SK-11) and 5-carboxy-2-0-[(3-hexyl-5-methoxybenzothiazol-2(311)-ylidene)methyl]-2-hydroxy-4-oxo-2cyclobuten- 1-ylidenelmethyl)-1-hexy1-3,3-dimethyl-3H-indolium (coded as SK-I2) are designed and developed to observe an intense and wider absorption band in the red/NIR wavelength region. DFT/TDDFT calculations have been performed on the two unsymmetrical squaraine sensitizers to gain insight into their electronic and optical properties. The utility of these dyes in solid state dye sensitized solar cells (SS-DSSCs) is demonstrated.

  DOI：

  10.1021/la101257b

文献信息

• Water soluble fluorescent compounds
  申请人：Reddington Mark

  公开号：US20070021621A1

  公开（公告）日：2007-01-25

  The invention provides a novel class of fluorescent compounds. Also provided are conjugates of the fluorescent compounds, methods of using the fluorescent compounds and their conjugates as well as kits including the fluorescent compounds and their conjugates.

  这项发明提供了一类新型荧光化合物。还提供了荧光化合物的共轭物，使用荧光化合物及其共轭物的方法，以及包括荧光化合物及其共轭物的试剂盒。
• WATER SOLUBLE FLUORESCENT COMPOUNDS
  申请人：REDDINGTON MARK

  公开号：US20110294118A1

  公开（公告）日：2011-12-01

  The invention provides a novel class of fluorescent compounds. Also provided are conjugates of the fluorescent compounds, methods of using the fluorescent compounds and their conjugates as well as kits including the fluorescent compounds and their conjugates.

  本发明提供了一种新型荧光化合物。还提供了荧光化合物的结合物，使用荧光化合物及其结合物的方法以及包括荧光化合物及其结合物的试剂盒。