4-acetyl-5-hydroxy-3-methyl-1-phenyl-1H-pyrazole difluoroboron chelate | 482301-48-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-acetyl-5-hydroxy-3-methyl-1-phenyl-1H-pyrazole difluoroboron chelate
• 英文别名: 3,3-Difluoro-5,7-dimethyl-9-phenyl-2,4-dioxa-8-aza-9-azonia-3-boranuidabicyclo[4.3.0]nona-1(9),5,7-triene
• CAS: 482301-48-4
• 化学式: C₁₂H₁₁BF₂N₂O₂
• 分子量: 264.039
• InChiKey: HOMUZZZRKIFSDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.81
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  33.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-acetyl-5-hydroxy-3-methyl-1-phenyl-1H-pyrazole difluoroboron chelate 在 sodium acetate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 8.0h， 生成 5'-methyl-2'-phenyl-2-(p-tolyl)-1',2'-dihydro-2H,3'H-(3,4'-bipyrazol)-3'-one
  参考文献：
  名称：

  Boron-chelate assisted synthesis of new bipyrazole derivatives

  摘要：

  New 2H,3'H-3,4'-bipyrazol-3'-ones were obtained by reaction of hydrazines with difluoroboron chelate of 4-acetyl-5-hydroxy-3-methyl-1-phenyl-1H-pyrazole. Relative isoxazolyl pyrazolone derivative was synthesized from this chelate and hydroxylamine.

  DOI：

  10.1016/j.mencom.2018.11.016
• 作为产物：
  描述：

  4-acetyl-5-methyl-2-phenyl-1H-pyrazol-3-one 在 三氟化硼乙醚 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以60%的产率得到4-acetyl-5-hydroxy-3-methyl-1-phenyl-1H-pyrazole difluoroboron chelate
  参考文献：
  名称：

  Photoluminescence properties of new BF2 complexes with pyrazolone ligands: Dependence on volume and electronic effect of substituents

  摘要：

  Novel fluorine-boron complexes with donor-acceptor architecture in which pyrazoline-1,3-diones were chosen as electron donors have been synthesized and well characterized. Correlation of the luminescence properties of the complex 2c and its crystal structures was discussed. Well-ordered molecular packing in the crystal results in strong charge transfer interactions characterized by long excited-state lifetime. These fluorine-boron complexes show photophysical properties highly dependent on the solvent polarity and aggregation states. The substituents on the pyrazoline were found to have a significant impact on the solid-state luminescent properties. As a result, some significant differences in charge transfer modes were observed in the solid state among these complexes. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2010.05.006