heptane-1,1-diyl bis(trifluoromethanesulfonate) | 120965-93-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: heptane-1,1-diyl bis(trifluoromethanesulfonate)
• 英文别名: 1-(Trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
• CAS: 120965-93-7
• 化学式: C₉H₁₄F₆O₆S₂
• 分子量: 396.329
• InChiKey: WDNWQXCVIPFEMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  23
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  heptane-1,1-diyl bis(trifluoromethanesulfonate) 在 1,8-双二甲氨基萘 、 triethylamine tris(hydrogen fluoride) 作用下， 以 二氯甲烷 为溶剂， 反应 5.5h， 生成 1,1-二氟庚烷
  参考文献：
  名称：

  Preparation of 1,1-difluoroalkanes from aldehydes via 1,1-bistriflates: Advantageous use of HF–Lewis base reagents

  摘要：

  Alkane-1,1-bistriflates, prepared in excellent yields by reaction of aldehydes with triflic anhydride, are converted to their respective 1,1-difluoroalkanes in good to excellent yield through reaction with fluorinating agent, triethylaminetrishydrofluoride. Straight chain 1,1-bistriflates are more reactive than those substituted at the 2-position, but the latter are also converted successfully, without evidence of any rearrangement products. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2014.06.020
• 作为产物：
  描述：

  庚醛 、 三氟甲磺酸酐 在 2,6-二甲基吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 heptane-1,1-diyl bis(trifluoromethanesulfonate)
  参考文献：
  名称：

  Preparation of 1,1-difluoroalkanes from aldehydes via 1,1-bistriflates: Advantageous use of HF–Lewis base reagents

  摘要：

  Alkane-1,1-bistriflates, prepared in excellent yields by reaction of aldehydes with triflic anhydride, are converted to their respective 1,1-difluoroalkanes in good to excellent yield through reaction with fluorinating agent, triethylaminetrishydrofluoride. Straight chain 1,1-bistriflates are more reactive than those substituted at the 2-position, but the latter are also converted successfully, without evidence of any rearrangement products. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2014.06.020