| 113298-96-7

• 分子结构分类: 无机化合物
• CAS: 113298-96-7
• 化学式: C₃N
• 分子量: 50.0397
• InChiKey: RDTRZOBYYZLYQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.07
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.36
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  乙炔 、 以 gaseous matrix 为溶剂， 26.9 ℃ 、40.0 Pa 条件下， 生成 penta-2,4-diynenitrile 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Isomers and reactivity of C3N+: an experimental study

  摘要：

  The C3N+ ion, generated by electron impact on HC3N and C4N2 and as a product in several ion-molecule reactions, was found to exist in two isomeric forms: CCCN+ and cylic C3N+. These forms were distinguished by their different reactivities with a range of neutral reagents in a selected-ion flow tube (SIFT). Isomeric identification was made by reference to existing ab initio calculations. The most reactive isomer, CCCN+, was the major form (greater-than-or-equal-to 90%) of the C3N+ ion from all sources of production examined and was found to undergo collision-rate reactions with most of the neutral molecules studied. c-C3N+ was much less reactive, which implies an activation barrier in its reactions as it is the higher energy form. Product distributions are reported for the reactions of CCCN+, and rate coefficients for the reactions of both isomers with H-2, CH4, NH3, H2O, N2, O2, CO, C2H2, HCN, CO2, and C2N2 at 300 +/- 5 K are also given.

  DOI：

  10.1021/ja00049a054