2-(3-(1-carboxy-1-methylethoxy)-4,6-dibromophenoxy)-2-methylpropanoic acid | 327160-85-0

• 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: 2-(3-(1-carboxy-1-methylethoxy)-4,6-dibromophenoxy)-2-methylpropanoic acid
• 英文别名: 2-[2,4-Dibromo-5-(2-carboxypropan-2-yloxy)phenoxy]-2-methylpropanoic acid
• CAS: 327160-85-0
• 化学式: C₁₄H₁₆Br₂O₆
• 分子量: 440.085
• InChiKey: JTHVNXWFOSEZIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  93.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [Cu2(OAc)4(H2O)2] 、 2-(3-(1-carboxy-1-methylethoxy)-4,6-dibromophenoxy)-2-methylpropanoic acid 以 水 为溶剂， 生成
  参考文献：
  名称：

  Dinuclear and mononuclear copper(II) carboxylate complexes with cis-chelating diacids

  摘要：

  The synthesis and crystal structures of two new copper complexes with chelating dicarboxylic acids are described. Reaction of copper(II) acetate with diacid H2L2 (HO2CC(Me)(2)OArOC(Me)(2)CO2H, Ar = 1,3-substituted phenyl) gave a bischelate complex (L-2)(2)Cu-2 (.) 2MeOH with the normal paddlewheel structure and tilted, trans-oriented chelate rings with skewed conformations. The overall structure was reasonably well reproduced by density functional calculations on (L2)(2)Cu-2. Treatment of the product from reaction of Cu-2(OAc)(4) and diacid H2L3 (Ar = 1,3-substituted 2,4-dibromophenyl) with pyridine gave a six-coordinate mononuclear chelate (L3)Py2Cu (.) H2O in which one chelate carboxylate is monodentate, the other is unsymmetrically bidentate, and the pyridines are cis-coordinated. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2003.09.017
• 作为产物：
  描述：

  diethyl 2,2'-(1,3-phenylenebis(oxy))bis(2-methylpropanoate) 在 sodium hydroxide 、 溴 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 12.17h， 生成 2-(3-(1-carboxy-1-methylethoxy)-4,6-dibromophenoxy)-2-methylpropanoic acid
  参考文献：
  名称：

  羧酸二铱（II）配合物为结构单元。顺式-螯合二羧酸，旨在桥接双核核

  摘要：

  一系列硅酮的合成和晶体结构 二羧酸描述了被设计为跨越四羧酸二（二氢）（II）骨架上的一对顺式位点的HO 2 CCR 2 OArOCR 2 CO 2 H（LH 2）的一般结构。单螯合物LRh 2（OAc）2和双螯合物L 2 Rh 2是通过将二酸与Rh 2（OAc）4在N，N-二甲基苯胺。螯合物是在动力学控制下形成的，从具有甲基的二酸获得最佳收率。醚醚键旁的芳环上的侧链和庞大的取代基。在热力学控制下，通过以下方法测量有效的螯合摩尔浓度：1 H NMR 在 四氯乙烷。通过分子力学和量子化学技术研究了螯合物的稳定性和二元酸的构象性质。

  DOI：

  10.1039/b310008a

文献信息

• Dirhodium(II) carboxylates as building blocks. Synthesis and structures of cis-chelate complexes
  作者：Richard P. Bonar-Law、Thomas D. McGrath、Nirmal Singh、Jamie F. Bickley、Cristina Femoni、Alexander Steiner

  DOI：10.1039/b007428o

  日期：——

  Dirhodium tetracarboxylate complexes (C)Rh2(OAc)2 and (C)2Rh2, where C is a chelating dicarboxylate of general form meta-C6H4(OC(CH3)2CO2−)2, were prepared by heating Rh2(OAc)4 and diacids in N,N-dimethylaniline. The structures of six new complexes with one or two chelate rings were obtained, with pyridine ligands (or in one case N,N-dimethylaniline) co-ordinated to rhodium. The geometries of the molecules are similar, with the aromatic part of the chelate ring tilted out of the plane of the Rh–O cage by 57.5 to 66.6°. The monochelate Rh2C6H4(OC(CH3)2CO2)2-m}(OAc)2·2ButPy (ButPy = 4-tert-butylpyridine) packed in the crystal to generate a hexagonal network of channels of (minimum) diameter 5 Å due to vertical stacking of its axial pyridine ligands. Several other instances of intramolecular CH–π and intermolecular π–π interactions were noted in the packing diagrams. The bischelate Rh2Ar(OC(CH3)2CO2)2-m}2·PhNMe2, with Ar = 4,6-di-tert-butylphenyl, has a polymeric structure displaying a new mode of arene co-ordination. The aromatic ring of the N-bound aniline co-ordinates to a neighbouring dirhodium complex via the para carbon atom with a Rh–C distance of 2.709 Å.

  通过在 N,N-二甲基苯胺中加热 Rh2(OAc)4 和二元酸，制备了四羧酸二铑络合物 (C)Rh2(OAc)2 和 (C)2Rh2，其中 C 是一般形式为 meta-C6H4(OC(CH3)2CO2-)2 的螯合二羧酸盐。通过吡啶配体（或一种情况下的 N,N-二甲基苯胺）与铑配位，得到了六个具有一个或两个螯合环的新配合物的结构。这些分子的几何结构相似，螯合环的芳香部分与 Rh-O 笼的平面成 57.5 至 66.6°的倾斜。单螯合物 Rh2 (OC( )2CO2)2-m}(OAc)2-2ButPy（ButPy = 4-叔丁基吡啶）由于其轴向吡啶配体的垂直堆积，在晶体中形成了直径（最小）为 5 Å 的六边形通道网络。填料图中还显示了其他一些分子内 CH-π 和分子间 π-π 相互作用的情况。双螯合物 Rh2Ar(OC( )2CO2)2-m}2-PhNMe2（Ar = 4,6-二叔丁基苯基）具有聚合结构，显示出一种新的炔共配位模式。N 键苯胺的芳香环通过对位碳原子与邻近的二铑配合物配位，Rh-C 间距为 2.709 Å。