Methyl-selenophosphonsaeure-diethylester | 117122-91-5

• 分子结构分类: 有机化合物 - 有机磷化合物
• 英文名称: Methyl-selenophosphonsaeure-diethylester
• 英文别名: Diethoxy-methyl-selanylidene-lambda5-phosphane；diethoxy-methyl-selanylidene-λ5-phosphane
• CAS: 117122-91-5
• 化学式: C₅H₁₃O₂PSe
• 分子量: 215.091
• InChiKey: NMSSRRCKFWPCAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.62
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Methyl-selenophosphonsaeure-diethylester 在 正丁基锂 、 三氯氧磷 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.05h， 以51%的产率得到Chloromethyl-diethoxy-selanylidene-lambda5-phosphane
  参考文献：
  名称：

  Direct α-chlorination of O,O -dialkyl chalcogenophosphonates with phosphorus oxychloride

  摘要：

  alpha -Chlorination of phosphonates, and O,O-dialkyl thio- and selenophosphonates involving the direct reaction of their lithiated anion with phosphorus oxychloride is described. The reaction gives good results where previously known methods fail. The role of the chalcogen atom, and the influence of the nature of the alkyl chain with respect to the reactivity are discussed. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01382-x
• 作为产物：
  描述：

  甲基二乙氧基膦 在 selenium 作用下， 生成 Methyl-selenophosphonsaeure-diethylester
  参考文献：
  名称：

  Direct α-chlorination of O,O -dialkyl chalcogenophosphonates with phosphorus oxychloride

  摘要：

  alpha -Chlorination of phosphonates, and O,O-dialkyl thio- and selenophosphonates involving the direct reaction of their lithiated anion with phosphorus oxychloride is described. The reaction gives good results where previously known methods fail. The role of the chalcogen atom, and the influence of the nature of the alkyl chain with respect to the reactivity are discussed. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01382-x

文献信息

• EI-MS and ESI–MS/MS study of O,O -dialkyl(diaryl) methylphosphonoselenoates
  作者：Hamid Saeidian、Seyed Esmaeil Hosseini、Ali Amozadeh、Mohammad Tagh Naseri、Mehran Babri

  DOI：10.1016/j.ijms.2016.10.002

  日期：2016.11

  electron-impact (EI) and electrospray ionization (ESI) mass spectrometry. General EI and ESI fragmentation pathways were proposed and confirmed by analyzing fragment ions of deuterated analogs and by the use of density functional theory (DFT) calculations. Several novel fragmentations and rearrangements, involving an intramolecular selenono-selenolo rearrangement have been observed. The study also suggests

  摘要 首次合成了《化学武器公约》附表 2.B.04 中列出的一系列新化合物 O,O-二烷基（二芳基）甲基膦酰硒酸盐，并通过电子撞击（EI）和电喷雾电离进行了研究。 (ESI) 质谱。通过分析氘代类似物的碎片离子和使用密度泛函理论 (DFT) 计算，提出并确认了一般的 EI 和 ESI 碎裂途径。已经观察到几种新的碎片和重排，涉及分子内硒-硒重排。该研究还表明，在断裂过程中发生了以前未知的亲核芳香取代反应。