5-methyl-4-nitrobenzotriazole | 31995-60-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 5-methyl-4-nitrobenzotriazole
• 英文别名: 4-Nitro-5-methyl-1H-benzotriazole；5-methyl-4-nitro-2H-benzotriazole
• CAS: 31995-60-5
• 化学式: C₇H₆N₄O₂
• mdl: MFCD00962617
• 分子量: 178.15
• InChiKey: YVEWJXYTEMEKTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  87.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  5-methyl-4-nitrobenzotriazole 在 palladium on activated charcoal 吡啶 、 氢气 作用下， 以 乙醇 为溶剂， 20.0 ℃ 、413.69 kPa 条件下， 反应 5.0h， 生成 4-<(benzenesulfonyl)amino>-1-(p-toluenesulfonyl)benzotriazole
  参考文献：
  名称：

  Novel Dimroth rearrangements of the benzotriazole system: 4-amino-1-(arylsulfonyl)benzotriazoles to 4-[(arylsulfonyl)amino]benzotriazoles

  摘要：

  A variety of mono- and diarylsulfonyl-substituted 4-aminobenzotriazoles were prepared. Thermal rearrangements of 4-amino-1-(arylsulfonyl)benzotriazoles to 4-[(arylsulfonyl)amino]benzotriazoles were observed and confirmed by separation of the rearrangement products. Their structures were characterized by spectral methods and by X-ray crystallography. The rearrangement rates were studied by variable-temperature NMR experiments. Crossover experiments support an intramolecular mechanism involving a heterolytic benzotriazole ring cleavage to form a diazo intermediate followed by recyclization to the 4-amino group.

  DOI：

  10.1021/jo00027a036
• 作为产物：
  描述：

  5-甲基苯并三氮唑 在 硝酸 作用下， 以 conc. sulphuric acid 为溶剂， 以94%的产率得到5-methyl-4-nitrobenzotriazole
  参考文献：
  名称：

  ANALYTE DETECTION

  摘要：

  公开号：

  EP1272827B1

文献信息

• Analyte detection and apparatus therefor
  申请人：——

  公开号：US20040234958A1

  公开（公告）日：2004-11-25

  The present invention relates to sensitive SE(R)RS based methods for detecting analytes such as explosives and drugs, which may be present in a sample at extremely low levels. The methods may be generally carried out in situ employing novel chemistry which is compatible with flow-cell technology and with time-scales and concentrations required for rapid and informative screening of large numbers of samples. The present invention also relates to novel compounds e.g. synthons and apparatus for use with the methods disclosed.

  本发明涉及基于敏感SE（R）RS的方法，用于检测可能以极低水平存在于样本中的爆炸物和药物等分析物。这些方法通常可以在原位进行，采用与流动池技术兼容的新型化学物质，以及快速和信息性筛选大量样本所需的时间尺度和浓度。本发明还涉及用于所披露方法的新型化合物，例如合成物和装置。
• ANALYTE DETECTION
  申请人：University of Strathclyde

  公开号：EP1272827B1

  公开（公告）日：2008-09-17
• Synthesis of 6(5)-Methyl-5,7(4,6)-dinitro-1H-benzo[1.2.3]triazole under thermal conditions and under microwave irradiation
  作者：D. A. de Vekki

  DOI：10.1134/s1070363207010203

  日期：2007.1

  6(5)-Methyl-5,7(4,6)-dinitro-1H-benzo[1.2.3]triazole was synthesized by nitration of 6(5)methyl-7(4)-nitro-1H-benzo[1.2.3]triazole under thermal conditions and under microwave irradiation. Advantages of the microwave irradiation mode are shown.
• ANALYTE DETECTION & APPARATUS THEREFOR
  申请人：UNIVERSITY OF STRATHCLYDE

  公开号：EP1272827A1

  公开（公告）日：2003-01-08
• METHOD FOR REDUCING PLATE OUT OF AQUEOUS COATING COMPOSITIONS
  申请人：Arkema Inc.

  公开号：EP2121824B8

  公开（公告）日：2011-02-23