methyl-phosphonic acid ethyl ester-dimethylamide | 2404-80-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: methyl-phosphonic acid ethyl ester-dimethylamide
• 英文别名: Methyl-phosphonsaeure-aethylester-dimethylamid；trimethyl-phosphonamidic acid, ethyl ester；Methylphosphonsaeure-ethylester-dimethylamid；Methyl-N,N-dimethyl-aethylphosphonamidat；N,N-Dimethyl-p-methyl phosphonamidic acid, ethyl ester；N-[ethoxy(methyl)phosphoryl]-N-methylmethanamine
• CAS: 2404-80-0
• 化学式: C₅H₁₄NO₂P
• 分子量: 151.145
• InChiKey: IKQUXHUAEZFDEY-UHFFFAOYSA-N

物化性质

• 沸点：
  55 °C(Press: 1 Torr)
• 密度：
  1.015±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  ethyl methylphosphonochloridate 、 二甲胺 生成 methyl-phosphonic acid ethyl ester-dimethylamide
  参考文献：
  名称：

  Notes- Alkyl N,N-Dialkyl Methylphosphonamidates

  摘要：

  DOI：

  10.1021/jo01089a621

文献信息

• Mass spectrometric study on O(S)-alkyl N,N-dimethylamino alkylphosphonates (alkylphosphonothiolates) for Chemical Weapons Convention verification purposes
  作者：Hamdollah Saeidian、Davood Ashrafi、Mansour Sarabadani、Mohammad Taghi Naseri、Mehran Babri

  DOI：10.1016/j.ijms.2012.03.006

  日期：2012.5

  Modified microsynthesis of O(S)-alkyl N,N-dimethylamino alkylphosphonates (alkylphosphonothiolates) which are included in schedule 2 of Chemical Weapons Convention (CWC) annex of chemicals, is reported. Retention indices and electron ionization mass spectral data with fragmentation routes for these chemicals are also given. Mass spectrometric studies revealed that their fragmentations were dominated by alkene elimination. McLafferty rearrangement, alpha-cleavage, amine elimination, etc. Conclusions were confirmed using MS/MS experiments, fragment ions of deuterated analogs and density functional theory calculations. (C) 2012 Elsevier B.V. All rights reserved.
• Froneman, M.; Cheney, D. L.; Modro, T. A., Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 47, p. 273 - 281
  作者：Froneman, M.、Cheney, D. L.、Modro, T. A.

  DOI：——

  日期：——

表征谱图