3-(1H-benzoimidazol-2-ylsulfanyl)-propionitrile | 25176-70-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 3-(1H-benzoimidazol-2-ylsulfanyl)-propionitrile
• 英文别名: 2-Cyanoaethylmercaptobenzimidazol；2-Cyanoethylthiobenzimidazole；3-(1H-benzimidazol-2-ylsulfanyl)propanenitrile
• CAS: 25176-70-9
• 化学式: C₁₀H₉N₃S
• mdl: MFCD02315389
• 分子量: 203.268
• InChiKey: NRORSMQISKJKIB-UHFFFAOYSA-N

物化性质

• 熔点：
  108-110 °C
• 沸点：
  457.2±47.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  77.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(1H-benzoimidazol-2-ylsulfanyl)-propionitrile 、 盐酸 生成 Benzimidazolyl-2-thiopropionic Acid
  参考文献：
  名称：

  GALENKO G. F.; BAGRIJ A. K.; GRIN V. A.; KOCHERGIN P. M., UKR. XIM. ZH. , 1975, 41, HO 4, 405-409

  摘要：

  DOI：
• 作为产物：
  描述：

  3-溴丙腈 、 1H-苯并咪唑-2-硫醇 在 N,N-二异丙基乙胺 作用下， 以 丙酮 为溶剂， 反应 0.02h， 以99%的产率得到3-(1H-benzoimidazol-2-ylsulfanyl)-propionitrile
  参考文献：
  名称：

  An easy and fast ultrasonic selective S-alkylation of hetaryl thiols at room temperature

  摘要：

  A series of 2-alkylthio derivatives of hetaryl thiols were synthesized by selective S-alkylation with alkyl halides (bromides and iodides) with ultrasonic irradiation at room temperature. The reaction was found to be generally applicable to hetaryl thiol derivatives with different substituents in the aromatic nucleus and various alkyl halides. The reaction gives high to excellent yields of products with high purity. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ultsonch.2010.03.002

文献信息

• An easy and fast ultrasonic selective S-alkylation of hetaryl thiols at room temperature
  作者：Todor Deligeorgiev、Stefka Kaloyanova、Nedyalko Lesev、Juan J. Vaquero

  DOI：10.1016/j.ultsonch.2010.03.002

  日期：2010.6

  A series of 2-alkylthio derivatives of hetaryl thiols were synthesized by selective S-alkylation with alkyl halides (bromides and iodides) with ultrasonic irradiation at room temperature. The reaction was found to be generally applicable to hetaryl thiol derivatives with different substituents in the aromatic nucleus and various alkyl halides. The reaction gives high to excellent yields of products with high purity. (C) 2010 Elsevier B.V. All rights reserved.
• GALENKO G. F.; BAGRIJ A. K.; GRIN V. A.; KOCHERGIN P. M., UKR. XIM. ZH. <UKZN-AU>, 1975, 41, HO 4, 405-409
  作者：GALENKO G. F.、 BAGRIJ A. K.、 GRIN V. A.、 KOCHERGIN P. M.

  DOI：——

  日期：——