methyl chlorophosphonate dibutylamide | 196515-85-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 英文名称: methyl chlorophosphonate dibutylamide
• 英文别名: N-butyl-N-[chloro(methoxy)phosphoryl]butan-1-amine
• CAS: 196515-85-2
• 化学式: C₉H₂₁ClNO₂P
• 分子量: 241.698
• InChiKey: WZJBFAUTPYHPTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  14.0
• 可旋转键数：
  8.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  methyl chlorophosphonate dibutylamide 在 sodium hypochlorite 、 苄基三乙基氯化铵 、 lithium diisopropyl amide 作用下， 以 四氯化碳 为溶剂， 反应 4.5h， 生成 P,P'-dimethyl P-(1-methylethyl) (dichloromethylene)bisphosphonate P'-dibutylamide
  参考文献：
  名称：

  Preparation and Identification of Tetraamide Esters of Methylene- and (Dichloromethylene)bisphosphonates.

  摘要：

  The preparation and identification of tetraamide esters of methylenebisphosphonates, (Z(1))(Z(2))P(O)CX2P(O)(Z(3))(Z(4)), where Z(1) = OMe or OEt, Z(2) = OMe, OPri or NEt2, Z(3) = OMe, OEt, OPri or NEt2, Z(4)=NEt2, NBu2, NOct(2) and X=H or Cl have been studied. Compounds were prepared from Z(2)P(O)CH3 and ClP(O)Z(2) species using LDA as the condensation reagent. H-1, C-13, P-31 NMR data are reported including (1)J(CP), (2)J(CP) and (2)J(PP) coupling constants. The fragmentation of some representative compounds was studied in the gas phase.

  DOI：

  10.3891/acta.chem.scand.51-0932
• 作为产物：
  描述：

  二正丁胺 、 二氯磷酸甲酯 以98%的产率得到methyl chlorophosphonate dibutylamide
  参考文献：
  名称：

  Preparation and Identification of Tetraamide Esters of Methylene- and (Dichloromethylene)bisphosphonates.

  摘要：

  The preparation and identification of tetraamide esters of methylenebisphosphonates, (Z(1))(Z(2))P(O)CX2P(O)(Z(3))(Z(4)), where Z(1) = OMe or OEt, Z(2) = OMe, OPri or NEt2, Z(3) = OMe, OEt, OPri or NEt2, Z(4)=NEt2, NBu2, NOct(2) and X=H or Cl have been studied. Compounds were prepared from Z(2)P(O)CH3 and ClP(O)Z(2) species using LDA as the condensation reagent. H-1, C-13, P-31 NMR data are reported including (1)J(CP), (2)J(CP) and (2)J(PP) coupling constants. The fragmentation of some representative compounds was studied in the gas phase.

  DOI：

  10.3891/acta.chem.scand.51-0932