bis(2-chloroethyl) (6-nitrocyclohex-3-en-1-yl)phosphonate | 1003854-93-0

• 分子结构分类: 有机化合物
• 英文名称: bis(2-chloroethyl) (6-nitrocyclohex-3-en-1-yl)phosphonate
• 英文别名: Bis(2-chloroethyl) (6-nitrocyclohex-3-en-1-yl)-phosphonate；4-[bis(2-chloroethoxy)phosphoryl]-5-nitrocyclohexene
• CAS: 1003854-93-0
• 化学式: C₁₀H₁₆Cl₂NO₅P
• 分子量: 332.12
• InChiKey: MZKLLHXTSIILSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 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-nitrocyclohex-3-en-1-yl)phosphonate 在 acidic palladium on charcoal catalyst 氢气 作用下， 以 甲醇 为溶剂， 以98%的产率得到bis(2-chloroethyl) 2-aminocyclohexyl-1-phosphonate hydrochloride
  参考文献：
  名称：

  Synthesis of β-aminophosphonic acids of cyclohexane, norbornane, and bicyclooctane series

  摘要：

  New method for preparation of the previously unknown beta-aminophosphonic acids of cyclohexane, norbornane, and bicyclooctane series from the corresponding nitrocycloalkenylphosphonates is developed. The structure of all compounds obtained is studied by the spectral (IR and H-1 and P-31 NMR) methods.

  DOI：

  10.1134/s107036320612019x
• 作为产物：
  描述：

  3-环丁烯砜 、 bis(2-chloroethyl)-β-nitroethenylphosphonate 以 对二甲苯 为溶剂， 反应 34.0h， 以38%的产率得到bis(2-chloroethyl) (6-nitrocyclohex-3-en-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