2-benzoyl-3-oxopentanenitrile

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-benzoyl-3-oxopentanenitrile
• 化学式: C₁₂H₁₁NO₂
• 分子量: 201.225
• InChiKey: ADJGAUQKTOFTSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-benzoyl-3-oxopentanenitrile 在 一水合肼 作用下， 以 甲醇 为溶剂， 以1.1 g的产率得到3-phenyl-4-cyano-5-ethylpyrazole
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016
• 作为产物：
  描述：

  苯甲酸甲酯 在 sodium hydride 作用下， 以 二甲基亚砜 、 甲苯 、 mineral oil 为溶剂， 反应 3.43h， 生成 2-benzoyl-3-oxopentanenitrile
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016

文献信息

• New trisubstituted cyanopyrazoles and cyanoscorpionates
  作者：Lava R. Kadel、John R. Kromer、Curtis E. Moore、David M. Eichhorn

  DOI：10.1016/j.poly.2016.12.016

  日期：2017.3

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.