bis(2-chloroethyl) (6-bromo-3,4-dimethyl-6-nitro-3-cyclohexen-1-yl)phosphonate | 537700-30-4

• 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: bis(2-chloroethyl) (6-bromo-3,4-dimethyl-6-nitro-3-cyclohexen-1-yl)phosphonate
• 英文别名: bis(2-chloroethyl) (6-bromo-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl)phosphonate；Bis(2-chloro-ethyl) (6-bromo-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl)phosphonate；5-[bis(2-chloroethoxy)phosphoryl]-4-bromo-1,2-dimethyl-4-nitrocyclohexene
• CAS: 537700-30-4
• 化学式: C₁₂H₁₉BrCl₂NO₅P
• 分子量: 439.07
• InChiKey: RLODXRCWGZREMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  bis(2-chloroethyl) (6-bromo-3,4-dimethyl-6-nitro-3-cyclohexen-1-yl)phosphonate 在 三乙胺 作用下， 以 苯 为溶剂， 反应 4.0h， 以39%的产率得到bis(2-chloroethyl) (4,5-dimethyl-2-nitrocyclohexa-2,4-dien-1-yl)phosphonate
  参考文献：
  名称：

  Synthesis and structure of phosphorylated nitrocyclohexenes

  摘要：

  Diene condensations of 2-nitro- and 2-bromo-2-nitroethenylphosplionates with 2,3-dimethyl-1,3-butadiene, as well as with 2,4-dihydro- and 3-methyl-2,4-dihydrothiophene 1,1-dioxides that generate 1,3-butadiene and isoprene under the reaction conditions were effected. (6-Nitrocyclohex-3-en-1-yl)phosphonates and their dehydrogenation and/or dehydrohalogenation products, namely nitrocyclohexadienyl- and nitrophenyl-phosphonates were prepared. The structure of the obtained compounds was proved by IR and H-1 and P-31 NMR spectroscopy, and independent synthesis.

  DOI：

  10.1134/s1070363207010045
• 作为产物：
  描述：

  2,3-二甲基-1,3-丁二烯 、 bis(2-chloroethyl) (2-bromo-2-nitroethenyl)phosphonate 以 苯 为溶剂， 反应 1.0h， 以98%的产率得到bis(2-chloroethyl) (6-bromo-3,4-dimethyl-6-nitro-3-cyclohexen-1-yl)phosphonate
  参考文献：
  名称：

  Synthesis and structure of phosphorylated nitrocyclohexenes

  摘要：

  Diene condensations of 2-nitro- and 2-bromo-2-nitroethenylphosplionates with 2,3-dimethyl-1,3-butadiene, as well as with 2,4-dihydro- and 3-methyl-2,4-dihydrothiophene 1,1-dioxides that generate 1,3-butadiene and isoprene under the reaction conditions were effected. (6-Nitrocyclohex-3-en-1-yl)phosphonates and their dehydrogenation and/or dehydrohalogenation products, namely nitrocyclohexadienyl- and nitrophenyl-phosphonates were prepared. The structure of the obtained compounds was proved by IR and H-1 and P-31 NMR spectroscopy, and independent synthesis.

  DOI：

  10.1134/s1070363207010045

文献信息

• ——
  作者：A. A. Kuzhaeva

  DOI：10.1023/a:1023360322616

  日期：——