phosphorus(III)oxycyanide | 25756-66-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: phosphorus(III)oxycyanide
• 英文别名: Phosphorosoformonitrile
• CAS: 25756-66-5
• 化学式: CNOP
• 分子量: 72.9909
• InChiKey: CCFYXLIUTVOPDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  氰化银 在 OPCl 作用下， 270.0 ℃ 、399.97 Pa 条件下， 生成 phosphorus(III)oxycyanide
  参考文献：
  名称：

  Gas-phase infrared spectrum of phosphorus (III) oxycyanide, OPCN: experimental and theoretical investigations

  摘要：

  An attempt was made to observe the gas-phase infrared spectrum of Phosphorus (III) oxycyanide, OPCN for the first time. This molecule was produced by an on-line process using phosphorus (III) oxychloride, OPCl as precursor passed over heated AgCN. The products were characterised by the infrared spectra of their vapours. The low resolution gas-phase Fourier transform infrared spectrum shows two bands centered at 2165 and 1385 cm(-1). These bands are assigned to, upsilon(1) (CN stretch) and upsilon(2) (O=P stretch), respectively. Ab initio self-consistent-field (SCF) molecular orbital (MO) and Moller-Plesset second order perturbation theory (MP2) calculations were performed to determine the geometry, total energy and vibrational frequencies of OPCN. (C) 1999 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(98)00747-9