2-chloro-p-nitrotoluene-d₆ | 218168-49-1

• 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-chloro-p-nitrotoluene-d₆
• CAS: 218168-49-1
• 化学式: C₇H₆ClNO₂
• 分子量: 177.535
• InChiKey: LLYXJBROWQDVMI-RLTMCGQMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.56
• 重原子数：
  11.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  43.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-chloro-p-nitrotoluene-d₆ 在 palladium on activated charcoal sodium tetrahydroborate 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  Gas Chromatography/Mass Spectrometry Method for the Quantitation of 3-Chloro-p-toluidine Hydrochloride in Birds Using a Deuterated Surrogate

  摘要：

  A method was developed for the quantitation of the avicide 3-chloro-p-toluidine hydrochloride (CPTH) in pigeon breast muscle and gastrointestinal tract. Accuracy and precision were greatly improved by the use of CPTH-d(6) as a surrogate. CPTH-d6 was synthesized by the nitration of toluene-d(8) followed by chlorination and reduction. The synthetic product provided mass fragments such that CPTH and the surrogate were differentiated by gas chromatography/mass spectrometry (GC/MS). A tissue extraction process used solid-phase extraction to concentrate the free base forms of CPTH and the surrogate from hexane extracts. These compounds were recovered from the SPE columns with n-butyl acetate and quantified by GC/MS. Validation data indicated (1) a linear relation between CPTH/CPTH-d(6) area ratios and CPTH concentration; (2) a method limit of detection of 30 ppb for both tissue matrices; (3) CPTH recoveries from fortified tissues ranging from 56.4 to 92.4%, whereas surrogate corrected recoveries ranged from 95.0 to 101%; and (4) identical extraction efficiencies of both compounds from each matrix.

  DOI：

  10.1021/jf980399z
• 作为产物：
  描述：

  4-硝基甲苯-d7 在 三氯化锑 、 氯 作用下， 反应 6.0h， 生成 2-chloro-p-nitrotoluene-d₆
  参考文献：
  名称：

  Gas Chromatography/Mass Spectrometry Method for the Quantitation of 3-Chloro-p-toluidine Hydrochloride in Birds Using a Deuterated Surrogate

  摘要：

  A method was developed for the quantitation of the avicide 3-chloro-p-toluidine hydrochloride (CPTH) in pigeon breast muscle and gastrointestinal tract. Accuracy and precision were greatly improved by the use of CPTH-d(6) as a surrogate. CPTH-d6 was synthesized by the nitration of toluene-d(8) followed by chlorination and reduction. The synthetic product provided mass fragments such that CPTH and the surrogate were differentiated by gas chromatography/mass spectrometry (GC/MS). A tissue extraction process used solid-phase extraction to concentrate the free base forms of CPTH and the surrogate from hexane extracts. These compounds were recovered from the SPE columns with n-butyl acetate and quantified by GC/MS. Validation data indicated (1) a linear relation between CPTH/CPTH-d(6) area ratios and CPTH concentration; (2) a method limit of detection of 30 ppb for both tissue matrices; (3) CPTH recoveries from fortified tissues ranging from 56.4 to 92.4%, whereas surrogate corrected recoveries ranged from 95.0 to 101%; and (4) identical extraction efficiencies of both compounds from each matrix.

  DOI：

  10.1021/jf980399z