tetramethyl (bromomethylene)bisphosphonate | 142087-77-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: tetramethyl (bromomethylene)bisphosphonate
• 英文别名: Tetramethyl bromomethylenediphosphonate；(Bromomethylene)bis(phosphonic acid), tetramethyl ester；bromo-bis(dimethoxyphosphoryl)methane
• CAS: 142087-77-2
• 化学式: C₅H₁₃BrO₆P₂
• 分子量: 311.006
• InChiKey: JJBWCGQJTLJEGJ-UHFFFAOYSA-N

物化性质

• 沸点：
  316.7±37.0 °C(Predicted)
• 密度：
  1.567±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tetramethyl (bromomethylene)bisphosphonate 生成 tetramethyl (dibromomethylene)bisphosphonate
  参考文献：
  名称：

  MCKENNA, CHARLES E.;KHAWLI, LESLIE A.;AHMAD, WAN YAACOB;PHAM, PHUONG;BONG+, PHOSPHORUS AND SULFUR., 37,(1988) N-2, C. 1-12

  摘要：

  DOI：
• 作为产物：
  描述：

  四甲基亚甲基二磷酸酯 在 sodium hydroxide 、 溴 、 tin(ll) chloride 作用下， 以 二氯甲烷 为溶剂， 生成 tetramethyl (bromomethylene)bisphosphonate
  参考文献：
  名称：

  Bisphosphonic compounds. Part 3. Preparation and identification of tetraalkyl methylene- and (α-halomethylene)bisphosphonates by mass spectrometry, NMR spectroscopy and X-ray crystallography

  摘要：

  The preparation and identification of tetraalkyl methylenebisphosphonates {XYC[P(O)(OR)2]2; X = Y = H, Cl or Br and R = alkyl} have been studied. Detailed procedures are given for the synthesis of XYC[P(O)(OR)2]2 (X = Y = H; R = hexyl; X = Y = Cl or Br and R = Me). H-1, C-13 and P-31 NMR data are reported including 1J(CH), 2J(CP), 3J(CP) and 2J(PP) coupling constants. The fragmentation of 19 XYC[P(O)(OR)2]2 has been studied in the gas phase. The solid state structures are given for two compounds (X = Y = Cl, R = Pr(i) and X = Y = Br, R = Me).

  DOI：

  10.1039/p29920000835

文献信息

• Pellicciari; Natalini; Amori, Synlett, 2000, # 12, p. 1816 - 1818
  作者：Pellicciari、Natalini、Amori、Marinozzi、Seraglia

  DOI：——

  日期：——
• MCKENNA, CHARLES E.;KHAWLI, LESLIE A.;AHMAD, WAN YAACOB;PHAM, PHUONG;BONG+, PHOSPHORUS AND SULFUR., 37,(1988) N-2, C. 1-12
  作者：MCKENNA, CHARLES E.、KHAWLI, LESLIE A.、AHMAD, WAN YAACOB、PHAM, PHUONG、BONG+

  DOI：——

  日期：——
• Bisphosphonic compounds. Part 3. Preparation and identification of tetraalkyl methylene- and (α-halomethylene)bisphosphonates by mass spectrometry, NMR spectroscopy and X-ray crystallography
  作者：Jouko Vepsäläinen、Heikki Nupponen、Esko Pohjala、Markku Ahlgren、Pirjo Vainiotalo

  DOI：10.1039/p29920000835

  日期：——

  The preparation and identification of tetraalkyl methylenebisphosphonates XYC[P(O)(OR)2]2; X = Y = H, Cl or Br and R = alkyl} have been studied. Detailed procedures are given for the synthesis of XYC[P(O)(OR)2]2 (X = Y = H; R = hexyl; X = Y = Cl or Br and R = Me). H-1, C-13 and P-31 NMR data are reported including 1J(CH), 2J(CP), 3J(CP) and 2J(PP) coupling constants. The fragmentation of 19 XYC[P(O)(OR)2]2 has been studied in the gas phase. The solid state structures are given for two compounds (X = Y = Cl, R = Pr(i) and X = Y = Br, R = Me).