4-methyl-2-thiocyanocyclohexanone | 27008-20-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-methyl-2-thiocyanocyclohexanone
• 英文别名: α-thiocyanato-4-methylcyclohexanone；2-Thiocyanato-4-methylcyclohexanon；(5-Methyl-2-oxocyclohexyl) thiocyanate
• CAS: 27008-20-4
• 化学式: C₈H₁₁NOS
• 分子量: 169.247
• InChiKey: CVMLSKCOBQIFGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  66.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 4-甲基环己酮 在 aluminum (III) chloride 作用下， 以 neat (no solvent) 为溶剂， 反应 1.0h， 以82%的产率得到4-methyl-2-thiocyanocyclohexanone
  参考文献：
  名称：

  Oxidant-free thiocyanation of phenols and carbonyl compounds under solvent-free conditions by AlCl₃/NH₄SCN

  摘要：

  A simple, efficient, solvent-free, and mild method for thiocyanation of phenols by ammonium thiocyanate (NH4SCN) in the presence of AlCl3 has been developed. This new methodology was used to prepare para-thiocyanated products in good to excellent yields at 70 degrees C. In addition, the successful alpha-thiocyanation of various ketones has also been described. Finally, a plausible mechanism of thiocyanation has been suggested.[GRAPHICS]

  DOI：

  10.1080/17415993.2015.1091888