2-fluoro-2,2-dinitroethylchloroformate, pentafluorosulfanylimine | 139649-70-0

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 2-fluoro-2,2-dinitroethylchloroformate, pentafluorosulfanylimine
• CAS: 139649-70-0
• 化学式: C₃H₂ClF₆N₃O₅S
• 分子量: 341.575
• InChiKey: NKCMYVSCYSITRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.99
• 重原子数：
  19.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  107.87
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-fluoro-2,2-dinitroethylchloroformate, pentafluorosulfanylimine 在 氨 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以98%的产率得到2-fluoro-2,2-dinitroethyl carbamate, pentafluorosulfanylimine
  参考文献：
  名称：

  Polynitroalkyl derivatives of SF5NCCl2: nitrations of SF5 imines

  摘要：

  Polynitroalkyl SF5, imines have been synthesized from SF5N=CCl2 via nucleophilic substitution and nitration reactions. Only in one instance was the SF5 imino moiety (SF5N=C-) affected by a nitration reagent; the product was the fluorosulfonyl compound; very similar SF5 materials were not affected by the nitration reagent. The SF5N=C- moiety, when compared to the carbonyl group (O=C-), exhibited a strong tendency to lower the melting points of nitro compounds. The crystal structures of three SF5, imines and one fluorosulfonyl imine have been determined.

  DOI：

  10.1016/s0022-1139(00)80564-3
• 作为产物：
  描述：

  2-氟-2,2-二硝基乙醇 、 N-(pentafluorosulfanyl)-(dichloro)methanimide 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 0.67h， 以84%的产率得到2-fluoro-2,2-dinitroethylchloroformate, pentafluorosulfanylimine
  参考文献：
  名称：

  Polynitroalkyl derivatives of SF5NCCl2: nitrations of SF5 imines

  摘要：

  Polynitroalkyl SF5, imines have been synthesized from SF5N=CCl2 via nucleophilic substitution and nitration reactions. Only in one instance was the SF5 imino moiety (SF5N=C-) affected by a nitration reagent; the product was the fluorosulfonyl compound; very similar SF5 materials were not affected by the nitration reagent. The SF5N=C- moiety, when compared to the carbonyl group (O=C-), exhibited a strong tendency to lower the melting points of nitro compounds. The crystal structures of three SF5, imines and one fluorosulfonyl imine have been determined.

  DOI：

  10.1016/s0022-1139(00)80564-3