Oxo(propan-2-ylidene)azanium

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Oxo(propan-2-ylidene)azanium
• 化学式: C₃H₆NO
• 分子量: 72.0867
• InChiKey: OBLQZTHXDQTUQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  18.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Oxo(propan-2-ylidene)azanium 、 N-甲氧基-N-甲基-苯乙酰胺 以94%的产率得到
  参考文献：
  名称：

  Nitz Theodore J., Volkots Deborah L., Aldous David J., Oglesby Richard C., J. Org. Chem, 59 (1994) N 19, S 5828-5832

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯丙烷 在 氧化亚氮 作用下， 以 gas 为溶剂， 生成 盐酸 、 Oxo(propan-2-ylidene)azanium
  参考文献：
  名称：

  振动态选择的一氧化氮离子（1+）与烷基卤化物的离子分子反应

  摘要：

  The effects of vibrational excitation in NO+(v = 0-5) on its reactivity with small alkyl halides (CnH2n+1X; n = 1-3; X = Cl, Br, 1) have been investigated under thermal translational conditions. The method combines resonance enhanced multiphoton ionization to form state-selected NO+(v) and Fourier transform ion cyclotron resonance techniques to trap, react, and detect ions. Besides vibrational quenching of NO+(v > 0), which is found to be very efficient with alkyl halides, three reaction channels are observed: charge transfer, halide transfer, and CnH2nNO+ formation. Branching ratios and rate constants have been determined for the different channels as a function of the NO+(v) vibrational energy. Endoergic charge transfer is efficiently driven by vibrational excitation. Halide transfer is the major channel if it is significantly exothermic for NO+(v = 0). If this is not the case, adding vibrational energy in NO+(v) is only marginally effective in driving this channel. The data suggest that rearrangements in NO+-alkyl halide reaction intermediates and in carbonium ions are very rapid. The CnH2nNO+ formation channel is only observed with n-propyl and isopropyl chloride where it is dominant for NO+(v = 0). Increasing vibrational excitation inhibits C3H6NO+ formation. The results are discussed in terms of possible reaction mechanisms.

  DOI：

  10.1021/j100201a042

文献信息

• Nitz Theodore J., Volkots Deborah L., Aldous David J., Oglesby Richard C., J. Org. Chem, 59 (1994) N 19, S 5828-5832
  作者：Nitz Theodore J., Volkots Deborah L., Aldous David J., Oglesby Richard C.

  DOI：——

  日期：——
• Ion-molecule reactions of vibrationally state-selected nitric oxide ion(1+) with small alkyl halides
  作者：Thomas Wyttenbach、Michael T. Bowers

  DOI：10.1021/j100201a042

  日期：1992.10

  The effects of vibrational excitation in NO+(v = 0-5) on its reactivity with small alkyl halides (CnH2n+1X; n = 1-3; X = Cl, Br, 1) have been investigated under thermal translational conditions. The method combines resonance enhanced multiphoton ionization to form state-selected NO+(v) and Fourier transform ion cyclotron resonance techniques to trap, react, and detect ions. Besides vibrational quenching of NO+(v > 0), which is found to be very efficient with alkyl halides, three reaction channels are observed: charge transfer, halide transfer, and CnH2nNO+ formation. Branching ratios and rate constants have been determined for the different channels as a function of the NO+(v) vibrational energy. Endoergic charge transfer is efficiently driven by vibrational excitation. Halide transfer is the major channel if it is significantly exothermic for NO+(v = 0). If this is not the case, adding vibrational energy in NO+(v) is only marginally effective in driving this channel. The data suggest that rearrangements in NO+-alkyl halide reaction intermediates and in carbonium ions are very rapid. The CnH2nNO+ formation channel is only observed with n-propyl and isopropyl chloride where it is dominant for NO+(v = 0). Increasing vibrational excitation inhibits C3H6NO+ formation. The results are discussed in terms of possible reaction mechanisms.