pentafluorobenzamidinium chloride | 1187927-16-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: pentafluorobenzamidinium chloride
• 英文别名: pentafluorobenzamidine hydrochloride；2,3,4,5,6-Pentafluorobenzimidamide hydrochloride；2,3,4,5,6-pentafluorobenzenecarboximidamide;hydrochloride
• CAS: 1187927-16-7
• 化学式: C₇H₃F₅N₂*ClH
• 分子量: 246.567
• InChiKey: WXAICOHRVWSDSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.9
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  pentafluorobenzamidinium chloride 在 sodium hypobromide 、 四丁基氟化铵 、 lithium bromide 作用下， 以 二甲基亚砜 、 乙腈 、 正戊烷 为溶剂， 反应 1.0h， 生成 3-fluoro-3-pentafluorophenyldiazirine
  参考文献：
  名称：

  Pentafluorophenylhalocarbenes

  摘要：

  Pentafluorophenylchlorocarbene and pentafluorophenylfluorocarbene are highly reactive species and effective carriers of fluorine labels via addition to alkenes and insertion into C-H bonds.

  DOI：

  10.1021/ol2019532
• 作为产物：
  描述：

  五氟苯腈 在 三甲基铝 、 氯化铵 、 silica gel 作用下， 以 甲苯 、 甲醇 、 氯仿 为溶剂， 反应 49.0h， 以27%的产率得到pentafluorobenzamidinium chloride
  参考文献：
  名称：

  Trimethoxybenzene Complexes of Pentafluorophenylchlorocarbene

  摘要：

  Pentafluorophenylchlorocarbene, generated by laser flash photolysis (LFP) of pentafluorophenylchlorodiazirine, formed pi-type complexes with 1,3,5-trimethoxybenzene in pentane. The carbene and carbene complexes were in equilibrium with K = 3.21 x 10(5) M-1 at 294 K From the temperature dependence of K, Delta H degrees = -10.2 kcal/mol, Delta S degrees = 9.5 eu, and Delta G degrees = -7.4 kcal/mol at 298 K The carbene complexes were characterized by UV-vis spectroscopy and computational analysis.

  DOI：

  10.1021/jp2039493

文献信息

• Pentafluorophenylhalocarbenes
  作者：Robert A. Moss、Yongmaio Shen、Lei Wang、Karsten Krogh-Jespersen

  DOI：10.1021/ol2019532

  日期：2011.9.2

  Pentafluorophenylchlorocarbene and pentafluorophenylfluorocarbene are highly reactive species and effective carriers of fluorine labels via addition to alkenes and insertion into C-H bonds.
• Trimethoxybenzene Complexes of Pentafluorophenylchlorocarbene
  作者：Lei Wang、Robert A. Moss、Karsten Krogh-Jespersen

  DOI：10.1021/jp2039493

  日期：2011.7.21

  Pentafluorophenylchlorocarbene, generated by laser flash photolysis (LFP) of pentafluorophenylchlorodiazirine, formed pi-type complexes with 1,3,5-trimethoxybenzene in pentane. The carbene and carbene complexes were in equilibrium with K = 3.21 x 10(5) M-1 at 294 K From the temperature dependence of K, Delta H degrees = -10.2 kcal/mol, Delta S degrees = 9.5 eu, and Delta G degrees = -7.4 kcal/mol at 298 K The carbene complexes were characterized by UV-vis spectroscopy and computational analysis.