1-(邻氰基苯基)-1-戊酮 | 79784-55-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(邻氰基苯基)-1-戊酮
• 英文名称: 1-(o-Cyanophenyl)-1-pentanone
• 英文别名: 2-pentanoylbenzonitrile；o-cyanovalerophenone
• CAS: 79784-55-7
• 化学式: C₁₂H₁₃NO
• 分子量: 187.241
• InChiKey: KOCQQHNRFHEVLD-UHFFFAOYSA-N

物化性质

• 沸点：
  325.5±25.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332

反应信息

• 作为反应物：
  描述：

  1-(邻氰基苯基)-1-戊酮 以 苯 为溶剂， 生成 2-乙酰苯甲腈
  参考文献：
  名称：

  Deactivation of triplet phenyl alkyl ketones by conjugatively electron-withdrawing substituents

  摘要：

  DOI：

  10.1021/ja00414a048
• 作为产物：
  描述：

  1-(2-溴苯基)戊-1-醇 在 sodium dichromate 、 硫酸 作用下， 以 吡啶 、 水 、 溶剂黄146 为溶剂， 反应 7.0h， 生成 1-(邻氰基苯基)-1-戊酮
  参考文献：
  名称：

  Deactivation of triplet phenyl alkyl ketones by conjugatively electron-withdrawing substituents

  摘要：

  DOI：

  10.1021/ja00414a048

文献信息

• The direct formation of functionalized alkyl(aryl)zinc halides by oxidative addition of highly reactive zinc with organic halides and their reactions with acid chlorides, .alpha.,.beta.-unsaturated ketones, and allylic, aryl, and vinyl halides
  作者：Lishan Zhu、Richard M. Wehmeyer、Reuben D. Rieke

  DOI：10.1021/jo00004a021

  日期：1991.2

  Highly reactive zinc, prepared by the lithium naphthalenide reduction of ZnCl2, readily undergoes oxidative addition to alkyl, aryl, and vinyl halides under mild conditions to generate the corresponding organozinc compounds in excellent yields. Significantly, the reaction will tolerate a spectrum of functional groups on the organic halides. Accordingly, this approach can now be used to prepare a wide variety of highly functionalized organozinc compounds. In the presence of Cu(I) salts, the organozinc compounds cross-couple with acid chlorides, conjugatively add to alpha,beta-unsaturated ketones, and regioselectively undergo S(N)2' substitution reactions with allylic halides. They also cross-couple with aryl or vinyl halides with Pd(0) catalysts.
• Synthesis of 1H-Isoindol-3-amine Derivatives by Iodine-Mediated Cyclization of 2-Vinylbenzamidine Derivatives
  作者：Kazuhiro Kobayashi、Mai Horiuchi、Shuhei Fukamachi、Hisatoshi Konishi

  DOI：10.3987/com-08-11554

  日期：——

  It has been found that the reaction of 2-vinylbenzamidine derivatives, prepared by reacting 2-vinylbenzonitriles with lithium cyclic secondary amides, with iodine in the presence of sodium hydrogen carbonate in acetonitrile resulted in the formation of the corresponding 1-iodomethyl-1H-isoindole-3-amine derivatives in reasonable overall yields based on the starting 2-vinylbenzonitriles. We have also found that transformation of these 1-iodomethyl derivatives into 1-sulfenylmethyl derivatives could be achieved in good yields on treatment with various sodium thiolates.
• US5358546A
  申请人：——

  公开号：US5358546A

  公开（公告）日：1994-10-25
• US5756653A
  申请人：——

  公开号：US5756653A

  公开（公告）日：1998-05-26
• US5964919A
  申请人：——

  公开号：US5964919A

  公开（公告）日：1999-10-12