1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid | 99141-79-4

• 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: 1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid
• 英文别名: 1-Oxo-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octane-4-carboxylic acid；1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane-4-carboxylic acid
• CAS: 99141-79-4
• 化学式: C₅H₇O₆P
• 分子量: 194.081
• InChiKey: LRCNNSSGYIOSAF-UHFFFAOYSA-N

物化性质

• 熔点：
  >260 °C (decomp)
• 沸点：
  343.1±41.0 °C(Predicted)
• 密度：
  1.69±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  82.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid 在 劳森试剂 作用下， 以 xylene 为溶剂， 生成 1-Thioxo-2,6,7-trioxa-1λ⁵-phospha-bicyclo[2.2.2]octane-4-carbothioic acid S-isopropyl ester
  参考文献：
  名称：

  Zhou, Han-Jie; Han, Jia-Xiang; Li, Yu-Gui, Phosphorus, Sulfur and Silicon and the Related Elements, 1996, vol. 112, p. 281 - 284

  摘要：

  DOI：
• 作为产物：
  描述：

  2,6,7-三氧杂-1-磷杂双环(2.2.2)辛烷-4-甲醇-1-氧化物 在 ammonium metavanadate 、 硝酸 作用下， 生成 1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid
  参考文献：
  名称：

  1-OXO-4-CHLOROCARBONYL-1-PHOSPHA-2,6,7-TRIOXABICYCLO[2.2.2]辛烷与Nt-丁基-N-苯甲肼的缩合反应

  摘要：

  摘要 1-Oxo-4-chlorocarbony1-1-phospha-2,6,7-trioxabicyclo[2.2.2]octane (5) 从三氯化磷中得到。苯甲醇与三光气反应首次以良好的收率合成了氯甲酸苄酯。Nr-丁基-N-苯甲酰肼(II) 是以一种新的、简便的方法制备的，产率很高。在碳酸钠存在下，5和II反应顺利进行，以良好的收率得到所需化合物13，而在三乙胺存在下，观察到丁基被消除，得到化合物12。

  DOI：

  10.1080/10426500008042105

文献信息

• Synthesis of Novel Bicycli Caged Phosphate Derivatives
  作者：Wen-Yan Mo、Hong-Wu He

  DOI：10.1080/10426500701807491

  日期：2008.1.14

  A series of bicycli caged phosphates were synthesized, and biological activity test showed that the title compounds exhibited moderate herbicidal activity.
• Poly[[diaquabis(μ₂-1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylato)copper(II)] dihydrate]
  作者：Ming-Lin Guo、Hong-Jun Zang

  DOI：10.1107/s0108270108005428

  日期：2008.4.15

  The asymmetric unit of the title complex, [Cu(C(5)H(6)O(6)P)(2)(H(2)O)(2)] x 2 H(2)O}(n), consists of half a Cu atom, one complete 1-oxo-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylate anion ligand and two non-equivalent water molecules. The Cu atom lies on a crystallographic inversion centre and has an elongated axially distorted octahedral environment. A two-dimensional layer structure parallel to (100) is formed as a result of the connectivity brought about by each anion bonding to two different Cu atoms via a carboxylate O atom and a bridging O atom of a C-O-P group. The water molecules participate in extensive O-H...O hydrogen bonding. Neighbouring layers are linked together by intermolecular hydrogen-bonding interactions. The crystal structure is characterized by intra- and interlayer motifs of a hydrogen-bonded network. This study demonstrates the usefulness of carboxylates with caged phosphate esters in crystal engineering.
• Hexaaquanickel(II) bis[2-carboxylato-2-(isothiouronium-<i>S</i>-ylmethyl)propane-1,3-diyl phosphate] hexahydrate
  作者：Ming-Lin Guo、Feng-Qin Wang、Hong-Jun Zang

  DOI：10.1107/s0108270108007956

  日期：2008.5.15

  In the title complex, [Ni(H(2)O)(6)](C(6)H(10)N(2)O(6)PS)(2)center dot 6H(2)O, the asymmetric unit consists of one-half of an Ni atom ( which lies on an inversion centre) with three coordinated water molecules, one complete 2-carboxylato-2-(isothiouronium-S-ylmethyl) propane-1,3-diyl phosphate anion and three noncoordinated water molecules. The hexaaquanickel(II) cations have distorted octahedral coordination and are connected via water chains to form two-dimensional supramolecular networks parallel to the ab plane. The phosphate ester anion is linked via N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds, thus creating various ring, dimer and chain hydrogen-bonding patterns, and building up a second two-dimensional supramolecular network parallel to the ab plane. The crystal structure is further stabilized by an intra- and interlayer hydrogen-bond network. This work illustrates that a carboxylate with a caged phosphate ester can open its ring in the presence of dichloridotetrakis(thiourea)nickel, and the resulting polyfunctional anion can be used for constructing a complex hydrogen-bonding scheme.
• LI, YU-GUI;WANG, JIAN-JI;HAN, TAO;LIU, YUN-SHAN;CAO, JIN-HONG;JIANG, XIAO+, XUASYUEH SYUEHBAO, 46,(1988) N 7, S. 679-685
  作者：LI, YU-GUI、WANG, JIAN-JI、HAN, TAO、LIU, YUN-SHAN、CAO, JIN-HONG、JIANG, XIAO+

  DOI：——

  日期：——