2,6-diethylbenzo[1,2-d:4,5-d']bis(oxazole) | 51073-90-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 2,6-diethylbenzo[1,2-d:4,5-d']bis(oxazole)
• 英文别名: 2,6-Diethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole；2,6-diethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
• CAS: 51073-90-6
• 化学式: C₁₂H₁₂N₂O₂
• 分子量: 216.239
• InChiKey: SBWGRVUIFYWHTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  52.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,5-diaminohydroquinone dihydrochloride 、 丙酰胺 生成 2,6-diethylbenzo[1,2-d:4,5-d']bis(oxazole)
  参考文献：
  名称：

  Osman,A.M.; Mohamed,S.A., Indian Journal of Chemistry, 1973, vol. 11, p. 868 - 870

  摘要：

  DOI：

文献信息

• Influence of Conjugation Axis on the Optical and Electronic Properties of Aryl-Substituted Benzobisoxazoles
  作者：Brian C. Tlach、Aimée L. Tomlinson、Alden G. Ryno、Dawn D. Knoble、Dana L. Drochner、Kyle J. Krager、Malika Jeffries-EL

  DOI：10.1021/jo4007927

  日期：2013.7.5

  Six different 2,6-diethyl-4,8-diarylbenzo[1,2-d:4,5-d']bis(oxazoles) and four different 2,4,6,8-tetraarylbenzobisoxazoles were synthesized in two steps: a Lewis acid catalyzed orthoester cyclization followed by a Suzuki or Stille cross-coupling with various arenes. The influence of aryl group substitution and/or conjugation axis variation on the optical and electronic properties of these benzobis(oxazole) (BBO) compounds was evaluated Structural modifications could be used to alter the HOMO, LUMO, and band gap over a range of 1.0, 0.5, and 0.5 eV, respectively. However, depending on the location and identity of the substituent, the HOMO level Can be altered without significantly impacting the LUMO level. This is supported by the calculated frontier molecular orbitals. Our results indicate that the FMOs and band gaps of benzobisoxazoles can be readily modified either jointly or individually.
• Osman,A.M.; Mohamed,S.A., Indian Journal of Chemistry, 1973, vol. 11, p. 868 - 870
  作者：Osman,A.M.、Mohamed,S.A.

  DOI：——

  日期：——