3-methyl-2-(3-(3-methylbenzoxazol-2(3H)-ylidene)prop-1-en-1-yl)benzoxazol-3-ium chloride | 68006-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: 3-methyl-2-(3-(3-methylbenzoxazol-2(3H)-ylidene)prop-1-en-1-yl)benzoxazol-3-ium chloride
• 英文别名: (2Z)-3-methyl-2-[(E)-3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;chloride
• CAS: 68006-76-8
• 化学式: C₁₉H₁₇N₂O₂*Cl
• 分子量: 340.809
• InChiKey: ZXRXHBLUWGWCDF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-甲基-2-[3-(3-甲基-3H-苯并恶唑-2-亚基)丙-1-烯基]苯并恶唑鎓碘化物 在 Amberlite IRA-400 (Cl) 作用下， 以 甲醇 为溶剂， 生成 3-methyl-2-(3-(3-methylbenzoxazol-2(3H)-ylidene)prop-1-en-1-yl)benzoxazol-3-ium chloride
  参考文献：
  名称：

  A comparative study of symmetrical and unsymmetrical trimethine cyanine dyes bearing benzoxazolyl and benzothiazolyl groups

  摘要：

  Six symmetrical and unsymmetrical trimethine cyanine dyes bearing benzothiazolyl and benzoxazolyl groups were synthesized. Their linear optical properties were studied. It was found that the variation of hetero atoms play an important role in the spectral properties of the dyes. Sequential replacement of the oxygen atom by the sulfur atom resulted in a change in shade from yellow to purple. In order to understand the relationship between the molecular structures and the spectral properties of these dyes, theoretical calculations were made using the Gaussian programme. Key parameters related to absorption and emission spectra were reported and discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2011.11.001

文献信息

• A comparative study of symmetrical and unsymmetrical trimethine cyanine dyes bearing benzoxazolyl and benzothiazolyl groups
  作者：Quan-Quan Shi、Ru Sun、Jian-Feng Ge、Qing-Feng Xu、Na-Jun Li、Jian-Mei Lu

  DOI：10.1016/j.dyepig.2011.11.001

  日期：2012.4

  Six symmetrical and unsymmetrical trimethine cyanine dyes bearing benzothiazolyl and benzoxazolyl groups were synthesized. Their linear optical properties were studied. It was found that the variation of hetero atoms play an important role in the spectral properties of the dyes. Sequential replacement of the oxygen atom by the sulfur atom resulted in a change in shade from yellow to purple. In order to understand the relationship between the molecular structures and the spectral properties of these dyes, theoretical calculations were made using the Gaussian programme. Key parameters related to absorption and emission spectra were reported and discussed. (C) 2011 Elsevier Ltd. All rights reserved.