cyanoacetylene | 85398-68-1

• 分子结构分类: 有机化合物 - 乙炔化物
• 英文名称: cyanoacetylene
• CAS: 85398-68-1
• 化学式: C₃HN
• 分子量: 51.0476
• InChiKey: HWYNWVPZAQTDKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.63
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  22.3
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  水 、 cyanoacetylene 以 gas 为溶剂， 生成 氢气 、 一氧化碳
  参考文献：
  名称：

  Gas Phase Reactions of Some Positive Ions with Atomic and Molecular Oxygen and Nitric Oxide at 300 K

  摘要：

  Rate coefficients and product ion distributions have been determined for the reactions of HCNH+, HC3N+, H2C3N+, H2O+, N-2(+), HCO+, and HCO2+ with O atoms in a selected ion flow tube at 295 +/- 5 K. Only two of these ions, HC3N+ and N-2(+), were found to react with atomic oxygen, and both ions exhibited multiple reaction channels. Reactions with O atoms may be relevant to synthetic processes occurring in some interstellar clouds. Because of the application of the N + NO titration to determine O atom concentrations, the rate coefficient and product distribution for the reaction of each ion with O-2 and NO was also measured.

  DOI：

  10.1021/jp9913719
• 作为产物：
  描述：

  prop-2-ynenitrile 在 氢气 作用下， 以 gaseous matrix 为溶剂， 26.9 ℃ 、40.0 Pa 条件下， 生成 Prop-2-ynenitrilium 、 cyanoacetylene
  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

文献信息

• Gas-phase reactions of some positive ions with atomic and molecular nitrogen
  作者：Graham B. I. Scott、David A. Fairley、Colin G. Freeman、Murray J. McEwan、Vincent G. Anicich

  DOI：10.1063/1.477571

  日期：1998.11.22

  The reactions of the cations CN+, HCN+, HCNH+, HC3N+, HC3NH+, H3+, H2O+, H3O+, N2+, CO+, HCO+, O2+, CO2+, HCO2+, and C2H2+ with atomic and molecular nitrogen have been characterized using a selected ion flow tube (SIFT) operating at room temperature. Rate coefficient and branching ratio data are reported for all ion–neutral reactions studied. Constraints arising from spin conservation considerations are found to be unimportant in cation-N atom processes.