5-diethyl-phosphonoisophthalic acid | 247041-07-2

• 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: 5-diethyl-phosphonoisophthalic acid
• 英文别名: 5-diethylphosphonoisophthalic acid；5-Diethoxyphosphorylbenzene-1,3-dicarboxylic acid；5-diethoxyphosphorylbenzene-1,3-dicarboxylic acid
• CAS: 247041-07-2
• 化学式: C₁₂H₁₅O₇P
• 分子量: 302.221
• InChiKey: QCNPCZQNXYYWKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  samarium(III) chloride hexahydrate 、 5-diethyl-phosphonoisophthalic acid 在 KOH 作用下， 以 水 为溶剂， 生成 [Sm2(H2O)4(3-carboxylato-5-phosphonato-benzoic acid)2]*2H2O
  参考文献：
  名称：

  Synthesis and characterization of four new metal 5-phosphonoisophthalates discovered by high-throughput experimentation

  摘要：

  A new ligand, 5-diethylphosphonoisophthalic acid ((HOOC)(2)C6H3-PO3(C2H5)(2), H2Et2L), for the hydrothermal synthesis of inorganic-organic hybrid compounds was prepared and characterized by NMR-spectroscopy. Its in situ hydrolysis leads to the corresponding 5-phosphonoisophthalic acid ((HOOC)(2)C6H3-PO3H2, H4L). Applying high-throughput methods, different di- and trivalent metal salts for the synthesis of crystalline metal phosphonates based on H2Et2L have been screened. From the resulting discovery library, single-crystals of four new compounds, [Sm-2(H2O)(4)(H(OOC)(2)C6H3-PO3)(2)] center dot 2H(2)O (1), [Cu-3(H2O)(H(OOC)(2)C6H3-PO3)(2)] center dot 2H(2)O (2), Ca-2(H2O)[H(OOC) 2C(6)H(3)-PO3H](2) (3), and Ba-2(H2O)(3)(OOC)(2)C6H3-PO3 (4), have been isolated. The single-crystal structure determination of the title compounds shows H4L to be a versatile ligand, exhibiting different types of coordination modes between the functional groups and the metal ions. A comparison of the structural features of the title compounds shows a varying degree of M-O-M connectivities. Thus, isolated metal-oxygen clusters (compounds 1 and 2), infinite M-O-M chains (compound 3), and infinite M-O-M layers (compound 4) are observed. The title compounds 1, 2, and 3 were further characterized by IR-spectroscopy, TG-, EDX-, and elemental chemical analysis. (C) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2007.08.026

文献信息

• Synthesis and Characterization of Three Zinc Phosphonates Based on 5-Phosphonoisophthalic Acid, (HO2C)2C6H3PO3H2
  作者：Sebastian Bauer、Norbert Stock

  DOI：10.1002/zaac.200700338

  日期：2008.1

  Three new Zn-phosphonates based on 5-phosphonoisophthalic acid, (HO2C)2C6H3PO3H2 (H4L), [Zn2(H2O)(O2C)2C6H3PO3] · H2O (1), Zn2(H2O)2(O2C)2C6H3PO3 (2), and KZn[H(O2C)2C6H3PO3] (3) have been hydrothermally synthesized and characterized by single-crystal X-ray diffraction (1: triclinic, , a = 742.49(3) pm, b = 846.37(4) pm, c = 992.84(4) pm, α = 80.936(2)°, β = 81.574(2)°, γ = 73.139(3)°, V = 586.28(4)

  标题化合物 1 和 2 具有相同的化学组成，但表现出不同的结构，因此是多晶型物。因此，在化合物 1 中，孤立的 ZnO4-四面体，以及在化合物 2 中，观察到无限双链共享角的 ZnO6 多面体。在，KZn [H (O2C) 2C6H3PO3] (3) K + 离子已结合到结构中，导致形成双金属无机-有机杂化化合物。
• Synthesis and characterization of four new metal 5-phosphonoisophthalates discovered by high-throughput experimentation
  作者：Sebastian Bauer、Norbert Stock

  DOI：10.1016/j.jssc.2007.08.026

  日期：2007.11

  A new ligand, 5-diethylphosphonoisophthalic acid ((HOOC)(2)C6H3-PO3(C2H5)(2), H2Et2L), for the hydrothermal synthesis of inorganic-organic hybrid compounds was prepared and characterized by NMR-spectroscopy. Its in situ hydrolysis leads to the corresponding 5-phosphonoisophthalic acid ((HOOC)(2)C6H3-PO3H2, H4L). Applying high-throughput methods, different di- and trivalent metal salts for the synthesis of crystalline metal phosphonates based on H2Et2L have been screened. From the resulting discovery library, single-crystals of four new compounds, [Sm-2(H2O)(4)(H(OOC)(2)C6H3-PO3)(2)] center dot 2H(2)O (1), [Cu-3(H2O)(H(OOC)(2)C6H3-PO3)(2)] center dot 2H(2)O (2), Ca-2(H2O)[H(OOC) 2C(6)H(3)-PO3H](2) (3), and Ba-2(H2O)(3)(OOC)(2)C6H3-PO3 (4), have been isolated. The single-crystal structure determination of the title compounds shows H4L to be a versatile ligand, exhibiting different types of coordination modes between the functional groups and the metal ions. A comparison of the structural features of the title compounds shows a varying degree of M-O-M connectivities. Thus, isolated metal-oxygen clusters (compounds 1 and 2), infinite M-O-M chains (compound 3), and infinite M-O-M layers (compound 4) are observed. The title compounds 1, 2, and 3 were further characterized by IR-spectroscopy, TG-, EDX-, and elemental chemical analysis. (C) 2007 Elsevier Inc. All rights reserved.