| 1351796-91-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃
• CAS: 1351796-91-2
• 化学式: C₂HF₃O₂*C₁₇H₁₂O₂
• 分子量: 362.305
• InChiKey: DHOBALHCGIXIAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  67.51
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  2,6-二(苯基)吡喃-4-酮 、 三氟乙酸 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Acid-Stimuli-Luminescence and Carbonyl-Proton Interaction Dependent Emission Properties of 2,6-Biphenyl-4-pyrone Crystals

  摘要：

  The diversity of hydrogen and ionic bond interactions in 2,6-biphenyl-4-pyrone-acid (BPP-acid) supramolecular systems and the acid-induced luminescence character of BPP was reported. On the basis of X-ray single crystal structure analysis and theoretical calculation, the strong luminescence of BPP-HCl and BPP-TFA (TFA = trifluoroacetic acid) crystals was attributed to the protonation or strong hydrogen bond interactions between the carbonyl group of BPP and the proton of HCl or TFA. Notably, in BPP TFA crystal the interaction between BPP and TFA displayed a "mixed bond" feature; namely, the bond between carbonyl of BPP and hydroxyl of TFA possesses partial hydrogen bond and partial ionic bond nature. The acid stimuli-luminescence properties of BPP film may offer a potential application in chemical sensors.

  DOI：

  10.1021/cg200920d