4-carboxyphenylphosphonic acid monohydrate | 873778-82-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-carboxyphenylphosphonic acid monohydrate
• 英文别名: 4-phosphonobenzoic acid;hydrate
• CAS: 873778-82-6
• 化学式: C₇H₇O₅P*H₂O
• 分子量: 220.119
• InChiKey: GOLDEDVNOKLYMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.64
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126.33
• 氢给体数：
  3.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-carboxyphenylphosphonic acid monohydrate 在 ammonia 作用下， 以 乙醇 、 水 为溶剂， 生成 [Cu(II)(4-carboxyphenylphosphonate)]*2H2O
  参考文献：
  名称：

  Synthesis and characterization of copper 4-carboxyphenylphosphonates

  摘要：

  Three new copper 4-carboxyphenylphosphonates with formulae Cu(HOOCC6H4PO3)center dot 2H(2)O, Cu(HOOCC6H4PO3) and Cu-3(OOCC6H4PO3)(2)center dot 3H(2)O Were prepared and characterized by thermogravimetric analysis, X-ray diffraction analysis, energy-dispersive X-ray microanalysis and infrared spectroscopy. The preparation conditions of Cu(HOOCC6H4PO3)center dot 2H(2)O and Cu-3(OOCC6H4PO3)(2)center dot 3H(2)O differ in the acidity of the reaction mixture, where Cu(HOOCC6H4PO3) was prepared under hydrothermal conditions. Copper 4-carboxyphenylphosphonate with formula Cu-3(OOCC6H4PO3)(2)center dot 3H(2)O reacts with 4-carboxyphenylphosphonic acid to form Cu(HOOCC6H4PO3)center dot 2H(2)O.Cu(HOOCC6H4PO3)center dot 2H(2)O is orthorhombic, space group, Pbcn (no. 60), a=8.234(2)angstrom, b=9.438(2)angstrom, c=24.899(5)angstrom. Cu(HOOCC(6)H(4)pO(3)) crystallizes in the monoclinic space group P2(1)/c (no. 14), a=19.0951(3), b=8.0968(4), c=5.2111(11)angstrom, beta=94.914(6)degrees, Z=4. Its layered structure is composed of distorted CuO6 octahedra arranged hexagonally in a gibbsite-like manner around two phosphonate groups, which have their carboxyphenyl groups extending into the space above and below the copper-phosphonate layer. Infrared spectra indicate that for both Cu(HOOCC6H4PO3)center dot 2H(2)O and CLI(HOOCC6H4PO3) the acid hydrogen is present at the carboxyl group and not at the phosphonic group. (C) 2009 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2009.09.001