5-chloro-3-(2,2-dichlorocyclopropyl)isoxazole | 1426325-48-5

• 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-chloro-3-(2,2-dichlorocyclopropyl)isoxazole
• 英文别名: 5-Chloro-3-(2,2-dichlorocyclopropyl)-1,2-oxazole；5-chloro-3-(2,2-dichlorocyclopropyl)-1,2-oxazole
• CAS: 1426325-48-5
• 化学式: C₆H₄Cl₃NO
• 分子量: 212.463
• InChiKey: BQRWTILQBQHDGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-chloro-3-(2,2-dichlorocyclopropyl)isoxazole 在 nitrosyl chloride sulfur trioxide 作用下， 以 二氯甲烷 为溶剂， 以68%的产率得到5-chloro-3-(5-chloro-1,2-oxazol-3-yl)-1,2-oxazole
  参考文献：
  名称：

  Regiospecificity of the nitrosation of di(gem-dichlorocyclopropanes) obtained from butadiene and isoprene

  摘要：

  Nitrosation of di(gem-dichlorocyclopropane) with NOCl center dot 2SO(3) proceeds regiospecifically and in two stages to afford di(5-chloroisoxazol-3-yl). The introduction of a methyl group on one of the cyclopropane rings crucially influences the reactivity and mode of transformation of the substrate, leading to 3-chloro-5-methyl-5-(1,3,3-trichloroprop-2-en-1-yl)isoxazoline, the structure of which was established by X-ray single crystal diffractometry. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.01.104
• 作为产物：
  描述：

  2,2,2',2'-tetrachloro-1,1'-bi(cyclopropane) 在 nitrosyl chloride sulfur trioxide 作用下， 以 二氯甲烷 为溶剂， 以60%的产率得到5-chloro-3-(2,2-dichlorocyclopropyl)isoxazole
  参考文献：
  名称：

  Regiospecificity of the nitrosation of di(gem-dichlorocyclopropanes) obtained from butadiene and isoprene

  摘要：

  Nitrosation of di(gem-dichlorocyclopropane) with NOCl center dot 2SO(3) proceeds regiospecifically and in two stages to afford di(5-chloroisoxazol-3-yl). The introduction of a methyl group on one of the cyclopropane rings crucially influences the reactivity and mode of transformation of the substrate, leading to 3-chloro-5-methyl-5-(1,3,3-trichloroprop-2-en-1-yl)isoxazoline, the structure of which was established by X-ray single crystal diffractometry. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.01.104