1,1,1,1-tetrachloro-1H-1λ6-pyrazolo[1,2-a][1,2,3]diazaphosphol-8-ium-1-ide | 1134387-00-0

• 英文名称: 1,1,1,1-tetrachloro-1H-1λ6-pyrazolo[1,2-a][1,2,3]diazaphosphol-8-ium-1-ide
• 英文别名: 1,1,1,1-tetrachloro-1H-1λ⁶-pyrazolo[1,2-a][1,2,3]diazaphosphol-8-ium-1-ide
• CAS: 1134387-00-0
• 化学式: C₅H₅Cl₄N₂P
• 分子量: 265.894
• InChiKey: FBLXABGIKGHHQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1-乙烯基吡唑 在 五氯化磷 作用下， 生成 1,1,1,1-tetrachloro-1H-1λ6-pyrazolo[1,2-a][1,2,3]diazaphosphol-8-ium-1-ide
  参考文献：
  名称：

  Quantum-chemical calculation of NMR chemical shifts of organic molecules: III. Intramolecular coordination effects on the 31P NMR chemical shifts of phosphorylated N-vinylazoles

  摘要：

  Theoretical and experimental studies on magnetic shielding of the phosphorus nucleus in trichloro[ 2-(1H-pyrazol-1-yl)ethenyl]phosphonium hexachlorophosphate(V) and 1,1,1,1-tetrachloro-1H-1 lambda(6)-pyrazolo[1,2-a][1,2,3]diazaphosphol-8-ium-1-ide showed that intramolecular coordination of the phosphorus atom in the chlorophosphonium group to the nitrogen atom in the pyrazole ring leads to upfield shift of the phosphorus signal (to delta(P) 170 ppm) and that the contribution of the spin-orbital contribution to the P-31 chemical shift reaches 15%. Relativistic effects and effects of the medium are determining in the theoretical calculation of P-31 NMR chemical shifts.

  DOI：

  10.1134/s1070428011120128