乙酮,2-(5-乙酰基-1H-1,2,4-三唑-1-基)-1-(2,4-二氯苯基)- | 129994-09-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 乙酮,2-(5-乙酰基-1H-1,2,4-三唑-1-基)-1-(2,4-二氯苯基)-
• 英文名称: 2,4-dichlorophenyl(5-acetyl-1H-1,2,4-triazol-1-ylmethyl)ketone
• 英文别名: 2,4-dichlorophenyl (5-acetyl-1,2,4-triazol-1-ylmethyl) ketone；2,4-Dichlorophenyl 5-acetyl-1,2,4-triazol-1-ylmethyl ketone；2-(5-Acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
• CAS: 129994-09-8
• 化学式: C₁₂H₉Cl₂N₃O₂
• 分子量: 298.128
• InChiKey: JYNXTBPXQZPWGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  64.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [(Z)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate 以73%的产率得到
  参考文献：
  名称：

  Radul O. M., Krimer M. S., Rebrowa O. N., Bijushkin W. N., Feofanowa I. N+, Isw. RAN. Ser. khim., (1993) N 3, S 560-564

  摘要：

  DOI：

文献信息

• 1, 5-Rearrangement of enol acylates of aryl 1H.-1, 2, 4-triazol-1-ylmethyl ketones
  作者：O. M. Radul、M. Z. Krimer、O. N. Rebrova、V. N. Biyushkin、I. V. Feofanova、A. A. Panasenko

  DOI：10.1007/bf00698444

  日期：1993.3

  The rearrangement of enol acylates of aryl 1H-1, 2, 4-triazol-1-ylmethyl ketones at 140–150°C in acetic anhydride is studied. The migration of the acyl group to the C(5) atom of the heterocycle is found to be intramolecular. The characteristics of the original and final products are presented. X-ray structural studies of the enol acetates of 2, 4-dichlorophenyl 1H-1, 2, 4-triazol-1-ylmethyl ketone

  研究了芳基 1H-1, 2, 4-三唑-1-基甲基酮的烯醇酰化物在 140–150°C 下在乙酸酐中的重排。发现酰基迁移到杂环的 C(5) 原子是分子内的。介绍了原始产品和最终产品的特性。2, 4-二氯苯基 1H-1, 2, 4-三唑-1-基甲基酮和 2, 4-二氯苯基 5-乙酰基-1H-1, 2, 4-三唑-1 的烯醇乙酸酯的 X 射线结构研究-基甲基酮进行。
• Kinetics of rearrangement of 2,4-dichlorophenyl-(1H-1,2,4-triazol-1-ylmethyl)ketone enol acetate
  作者：M. Z. Krimer、O. M. Radul、L. N. Margolin、I. V. Feofanova、L Ya Bogel'fer、V. V. Negrebetskii

  DOI：10.1007/bf00863809

  日期：1992.10

  The kinetics of rearrangement of 2,4-dichlorophenyl(1H-1,2,4-triazol-1-ylmethyl)ketone enol acetate into 2,4-dichlorophenyl(5-acetyl-1H-1,2,4-triazol-1-ylmethyl)ketone were investigated by H-1 NMR spectroscopy. It was shown that this rearrangement is a first-order reaction. The rate constant was measured in the 129-156-degrees-C range and the activation parameters of the reaction were determined. A hypothesis concerning the intramolecular character of the observed rearrangement was drawn based on the kinetic data.
• Radul, O. M.; Feofanova, I. V.; Krimer, M. Z., Doklady Chemistry, 1991, vol. 321, # 1-3, p. 367 - 369
  作者：Radul, O. M.、Feofanova, I. V.、Krimer, M. Z.

  DOI：——

  日期：——
• 1, 4-Rearrangement of the enol acetate of 2,4-dichlorophenyl 1,2,4-triazol-1-ylmethyl ketone
  作者：O. M. Radul、M. Z. Krimer

  DOI：10.1007/bf00962415

  日期：1990.6