4-Azidosulfonylbenzenediazonium;chloride | 66276-96-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-Azidosulfonylbenzenediazonium;chloride
• 英文别名: 4-azidosulfonylbenzenediazonium;chloride
• CAS: 66276-96-8
• 化学式: C₆H₄N₅O₂S*Cl
• 分子量: 245.649
• InChiKey: GVYOXDDEIVURQZ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.83
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  85
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-Azidosulfonylbenzenediazonium;chloride 在 sodium azide 作用下， 以 水 为溶剂， 反应 0.5h， 生成 p-Azidobenzensulfonsaeureazid
  参考文献：
  名称：

  Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino-N-azatricyclo [3.2.1.02,4] octane

  摘要：

  The compound 4-N-bicyclo [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.0(2,4)] octane (2) has been synthesized and characterized by elemental analysis, IR, UV-vis, mass and NMR. Density functional theory (DFT) and Hartree-Fock (HF) calculations have been carried out for the title compound by using the standard 6-31G(*) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they complement each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT and ZINDO methods. The C-13 NMR and H-1 NMR of compound (2) have been calculated by means of Becke 3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(*) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses. the thermodynamic properties of the title compound at different temperatures have been calculated. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2008.06.043
• 作为产物：
  描述：

  4-乙酰氨基苯磺酰叠氮 在 盐酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 1.08h， 生成 4-Azidosulfonylbenzenediazonium;chloride
  参考文献：
  名称：

  Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino-N-azatricyclo [3.2.1.02,4] octane

  摘要：

  The compound 4-N-bicyclo [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.0(2,4)] octane (2) has been synthesized and characterized by elemental analysis, IR, UV-vis, mass and NMR. Density functional theory (DFT) and Hartree-Fock (HF) calculations have been carried out for the title compound by using the standard 6-31G(*) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they complement each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT and ZINDO methods. The C-13 NMR and H-1 NMR of compound (2) have been calculated by means of Becke 3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(*) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses. the thermodynamic properties of the title compound at different temperatures have been calculated. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2008.06.043

文献信息

• Insertion reaction of azidosulfonyl azo dye with model alicyclic and heterocyclic compounds
  作者：H. A. Dabbagh、A. Teimouri

  DOI：10.1134/s1070428008100102

  日期：2008.10

  Thermal reactions of 4-(2-hydroxynaphthalen-1-yldiazenyl)benzenesulfonyl azide with cyclohexane, benzene, toluene, anisole, p-xylene, mesitylene, dihydropyran, and pyridine were studied. Structures of the resulting azo dyes were confirmed by FT-IR, UV, 1H and 13C NMR, and mass spectra and elemental analyses, and their solvatochromic properties were examined. Probable mechanisms of nitrene insertion were discussed.
• Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2′-en-2′-amino-N-azatricyclo [3.2.1.02,4] octane
  作者：Abbas Teimouri、Mohammad Emami、Alireza Najafi Chermahini、Hossein A. Dabbagh

  DOI：10.1016/j.saa.2008.06.043

  日期：2009.1

  The compound 4-N-bicyclo [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.0(2,4)] octane (2) has been synthesized and characterized by elemental analysis, IR, UV-vis, mass and NMR. Density functional theory (DFT) and Hartree-Fock (HF) calculations have been carried out for the title compound by using the standard 6-31G(*) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they complement each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT and ZINDO methods. The C-13 NMR and H-1 NMR of compound (2) have been calculated by means of Becke 3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(*) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses. the thermodynamic properties of the title compound at different temperatures have been calculated. (c) 2008 Elsevier B.V. All rights reserved.