5-Chloromethyl-1-methyl-3-p-tolyl-1H-[1,2,4]triazole | 512179-51-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Chloromethyl-1-methyl-3-p-tolyl-1H-[1,2,4]triazole
• 英文别名: 5-(chloromethyl)-1-methyl-3-(4-methylphenyl)-1,2,4-triazole
• CAS: 512179-51-0
• 化学式: C₁₁H₁₂ClN₃
• 分子量: 221.689
• InChiKey: PASUYTBRVXSBLQ-UHFFFAOYSA-N

物化性质

• 沸点：
  382.2±52.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-Chloromethyl-1-methyl-3-p-tolyl-1H-[1,2,4]triazole 、 亚磷酸三乙酯 以 xylene 为溶剂， 反应 56.0h， 以74%的产率得到(2-Methyl-5-p-tolyl-2H-[1,2,4]triazol-3-ylmethyl)-phosphonic acid diethyl ester
  参考文献：
  名称：

  Synthese de 5-Aryl-3-[(1-dialcoxyphosphonyl)methyl]-1,2,4-triazoles a Partir d'Imidates N-Chloroacyles

  摘要：

  A variety of 5-aryl-3-[(1-dialcoxyphosphonyl)methyl]-1,2,4-triazoles 3 has been synthesized efficiently by treatment of trialkylphosphites with 5-aryl-3-chloromethyl-1,2,4-triazoles 2. Compound 2 has been prepared by action of N-chloroacylimidates 1 with hydrazines. The structure of triazoles 2 and 3 have been unequivocally confirmed by means of IR, H-1, C-13, P-31 NMR spectroscopy and mass spectra.

  DOI：

  10.1080/10426500214557
• 作为产物：
  描述：

  甲基肼 、 alkaline earth salt of/the/ methylsulfuric acid 以 四氢呋喃 为溶剂， 反应 7.0h， 以80%的产率得到5-Chloromethyl-1-methyl-3-p-tolyl-1H-[1,2,4]triazole
  参考文献：
  名称：

  Synthese de 5-Aryl-3-[(1-dialcoxyphosphonyl)methyl]-1,2,4-triazoles a Partir d'Imidates N-Chloroacyles

  摘要：

  A variety of 5-aryl-3-[(1-dialcoxyphosphonyl)methyl]-1,2,4-triazoles 3 has been synthesized efficiently by treatment of trialkylphosphites with 5-aryl-3-chloromethyl-1,2,4-triazoles 2. Compound 2 has been prepared by action of N-chloroacylimidates 1 with hydrazines. The structure of triazoles 2 and 3 have been unequivocally confirmed by means of IR, H-1, C-13, P-31 NMR spectroscopy and mass spectra.

  DOI：

  10.1080/10426500214557