3-乙基-3-异硫氰基庚烷 | 919474-69-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 3-乙基-3-异硫氰基庚烷
• 英文名称: 3-ethyl-3-isothiocyanatoheptane
• 英文别名: 3-Ethyl-3-isothiocyanatoheptane
• CAS: 919474-69-4
• 化学式: C₁₀H₁₉NS
• 分子量: 185.334
• InChiKey: KNBYLCUGXWNUDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-乙基-3-庚醇 在 碘 、 草酸 、 sodium iodide 作用下， 以 硝基甲烷 为溶剂， 反应 2.5h， 生成 3-乙基-3-异硫氰基庚烷
  参考文献：
  名称：

  Facile and chemo-selective synthesis of tertiary alkyl isothiocyanates from alcohols

  摘要：

  When tert-alcohols were treated with ( COOH) 2 and NaSCN in the presence of iodine, tertiary alkyl isothiocyanates were obtained in good yield, whereas the corresponding thiocyanates were obtained in low yield in the absence of iodine. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.08.014

文献信息

• Oxalic Acid-catalyzed Reaction of Alcohols with NaSCN: The Effects of Additives NaI and I₂
  作者：Hideyoshi Miyake、Yuichi Nakao、Mitsuru Sasaki

  DOI：10.1246/cl.2006.1262

  日期：2006.11

  Oxalic acid-mediated conversion of alcohols to thiocyante and/or isothiocyanate is described. Aliphatic tertiary alcohols give isothiocyanate by the reaction with NaSCN in the presence of I2, whereas they give thiocyanate without it.

  草酸介导的将醇转化为硫氰酸盐和/或异硫氰酸盐的方法被描述。脂肪族叔醇在I2存在下与NaSCN反应生成异硫氰酸盐，而在无I2的情况下生成硫氰酸盐。
• Facile and chemo-selective synthesis of tertiary alkyl isothiocyanates from alcohols
  作者：Hideyoshi Miyake、Yuichi Nakao、Mitsuru Sasaki

  DOI：10.1016/j.tet.2007.08.014

  日期：2007.10

  When tert-alcohols were treated with ( COOH) 2 and NaSCN in the presence of iodine, tertiary alkyl isothiocyanates were obtained in good yield, whereas the corresponding thiocyanates were obtained in low yield in the absence of iodine. (c) 2007 Elsevier Ltd. All rights reserved.