2-nitroso-4-nitrobenzoic acid | 63820-46-2

• 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: 2-nitroso-4-nitrobenzoic acid
• 英文别名: 2-Nitroso-4-nitrobenzoesaeure；4-nitro-2-nitroso-benzoic acid；4-Nitro-2-nitroso-benzoesaeure；4-nitro-2-nitrosobenzoic acid
• CAS: 63820-46-2
• 化学式: C₇H₄N₂O₅
• 分子量: 196.119
• InChiKey: AFEXSCBUNOKICP-UHFFFAOYSA-N

物化性质

• 沸点：
  431.3±40.0 °C(Predicted)
• 密度：
  1.65±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.69
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  109.87
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-nitroso-4-nitrobenzoic acid 、 硫酸二甲酯 在 alkali 作用下， 生成 methyl 2-nitroso-4-nitrobenzoate
  参考文献：
  名称：

  Cohn; Friedlaender, Chemische Berichte, 1902, vol. 35, p. 1267

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4-二硝基苯甲醛 以 二氯甲烷-D2 为溶剂， 反应 0.25h， 生成 2-nitroso-4-nitrobenzoic acid
  参考文献：
  名称：

  Development and Proof of Concept for a Large-Scale Photoredox Additive-Free Minisci Reaction

  摘要：

  DOI：

  10.1021/acs.oprd.0c00483

文献信息

• Facile Quantum Yield Determination via NMR Actinometry
  作者：Yining Ji、Daniel A. DiRocco、Cynthia M. Hong、Michael K. Wismer、Mikhail Reibarkh

  DOI：10.1021/acs.orglett.8b00391

  日期：2018.4.20

  A simplified approach to quantum yield () measurement using in situ LED NMR spectroscopy has been developed. The utility and performance of NMR actinometry has been demonstrated for the well-known chemical actinometers potassium ferrioxalate and o-nitrobenzaldehyde. A novel NMR-friendly actinometer, 2,4-dinitrobenzaldehyde, has been introduced for both 365 and 440 nm wavelengths. The method has been

  已经开发出一种使用原位LED NMR光谱测量量子产率（）的简化方法。NMR化学光度法的实用性和性能已被用于著名的化学光度计亚铁酸钾和邻硝基苯甲醛。已针对365和440 nm波长引入了一种新型的NMR友好型光度计2,4-二硝基苯甲醛。该方法已成功用于测量几种最近发表的光化学反应的量子产率。
• Discovery of a Photoinduced Dark Catalytic Cycle Using <i>in Situ</i> LED-NMR Spectroscopy
  作者：Dan Lehnherr、Yining Ji、Andrew J. Neel、Ryan D. Cohen、Andrew P. J. Brunskill、Junyu Yang、Mikhail Reibarkh

  DOI：10.1021/jacs.8b08596

  日期：2018.10.24

  We report the use of LED-NMR spectroscopy to study the reaction mechanism of a newly discovered photoinduced iron-catalyzed cycloisomerization of alkynols to cyclic enol ethers. By understanding on/off ligand binding to the catalyst, we were able to appropriately design reaction conditions to balance catalyst activity and stability. LED-NMR was demonstrated to be a powerful tool in elucidating reaction mechanisms of photochemical reactions. Temporal NMR spectroscopic data under visible light illumination (1) revealed the pre-catalyst activation mechanism, (2) proved that photon flux provides a unique external control of the equilibrium distribution between the pre-catalyst and active catalyst, and ultimately the rate of reaction, (3) provided information about the reaction driving forces and the turnover-limiting step, and (4) enabled both real-time structural and kinetic insights into elusive species (e.g., dissolved gases).
• Heller, Journal fur praktische Chemie (Leipzig 1954), 1923, vol. <2> 106, p. 10
  作者：Heller

  DOI：——

  日期：——
• KINASTOWSKI, S.;WNUK, S., SYNTHESIS, BRD, 1983, N 8, 654-659
  作者：KINASTOWSKI, S.、WNUK, S.

  DOI：——

  日期：——