邻苯二甲酸酯(2-) | 3198-29-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 邻苯二甲酸酯(2-)
• 英文名称: o-phthalate
• 英文别名: benzenedicarboxylate；o-benzene dicarboxylate dianion；o-benzenedicarboxylate dianion；benzene-1,2-dicarboxylate；1,2-benzenedicarboxylate；phthalic acid anion；Phthalate
• CAS: 3198-29-6
• 化学式: C₈H₄O₄
• 分子量: 164.117
• InChiKey: XNGIFLGASWRNHJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  邻苯二甲酸酯(2-) 在 水 作用下， 生成 苯甲酸阴离子
  参考文献：
  名称：

  Energetics of product formation during anaerobic degradation of phthalate isomers and benzoate

  摘要：

  Methanogenic enrichment cultures grown on phthalate, isophthalate and terephthalate were incubated with the corresponding phthalate isomer on which they were grown, and a mixture of benzoate and the phthalate isomer, All cultures were incubated with bromoethanosulfonate to inactivate the methanogens in the mixed culture. Thus, product formation during fermentation of the aromatic substrates could be studied. It was found that reduction equivalents generated during oxidation of the aromatic substrates to acetate were incorporated in benzoate under formation of carboxycyclohexane. During Fermentation of the phthalate isomers, small amounts of benzoate were detected, suggesting that the initial step in the anaerobic degradation of the phthalate isomers is decarboxylation to benzoate. Gibbs free energy analyses indicated that during degradation of the phthalate isomers, benzoate, carboxycyclohexane, acetate and molecular hydrogen accumulated in such amounts that both the reduction and oxidation of benzoate yielded a constant and comparable amount of energy of approximately 30 kJ mol(-1). Based on these observations it is suggested that within narrow energetic limits, oxidation and reduction of benzoate may proceed simultaneously. Whether this is controlled by the Gibbs free energy change for carboxycyclohexane oxidation remains unclear. (C) 1999 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0168-6496(99)00022-7
• 作为产物：
  描述：

  氘代邻苯二甲酸 以 重水 为溶剂， 生成 邻苯二甲酸酯(2-)
  参考文献：
  名称：

  氘代邻苯二甲酸在 D2O 中从 5 到 50°C 的第一和第二解离常数

  摘要：

  氘代邻苯二甲酸在氧化氘中的第一和第二解离常数已通过电动势方法在 5 至 50°C 的温度范围内确定。邻苯二甲酸氘钾的 pD 值已从这两个常数计算出来并经过实验验证。已经评估了氘代邻苯二甲酸解离的热力学性质。在 25°C 下，摩尔浓度标度中的这些值是：pK1A=3.505、pK2A=5.890 和 pD=4.518。从 K1A 和 K2A 分别得出：ΔGo=20.003, 33.582 kJ-mol−1；ΔHo=2.851, 2.208 kJ-mol−1；ΔSo=-76.7，-105.2 J-mol-1-K-1；并且ΔCpo=-52.7，-315.6 J-mol-1-K-1。讨论了同位素效应。

  DOI：

  10.1007/bf00644891
• 作为试剂：
  描述：

  N-CBZ-3,4-二氢喹啉-4(2H)-酮 、 甲醇 在 (R)-2-methyl-CES-oxazaborolidine 、 dimethyl sulfide borane 、 二氯甲烷 、 邻苯二甲酸酯(2-) 、 水 、 magnesium sulfate 、 silica gel 、 ethyl acetate n-hexane 作用下， 以 二氯甲烷 为溶剂， 反应 0.42h， 以to give 559 mg of (4S)-1-benzyloxycarbonyl-4-hydroxy-1,2,3,4-tetrahydroquinoline (yield: 99%, optical purity: 96% ee)的产率得到(S)-benzyl 4-hydroxy-3,4-dihydroquinoline-1(2H)-carboxylate
  参考文献：
  名称：

  OPTICALLY ACTIVE CYCLIC ALCOHOL COMPOUND AND METHOD FOR PREPARING THE SAME

  摘要：

  本发明涉及一种制备光学活性的环状醇化合物的方法，该化合物由通式[I]表示：[其中，R代表氢原子或氨基保护基，*代表不对称碳原子]，该方法包括以下步骤：将通式[II]表示的环状酮化合物[其中，R具有上述定义的相同含义]在光学活性氧杂硼烷化合物和硼氢化物存在下进行不对称还原（A），或在由过渡金属化合物和不对称配体以及氢供体获得的不对称过渡金属配合物存在下进行不对称还原（B），并涉及该化合物。

  公开号：

  US20100152451A1

文献信息

• Reactivities of ester radical anions
  作者：John. Masnovi、Jeanne. Maticic

  DOI：10.1021/ja00223a047

  日期：1988.7

  Decomposition des radicaux anioniques d'acetates de benzoates d'alkyles, de benzyle et de benzhydryle

  Decomposition des radicaux anioniques d'acetates de benzoate d'alkanes, de benzle et de二苯甲基
• Probing Calcium-Based Metal-Organic Frameworks via Natural Abundance ⁴³ Ca Solid-State NMR Spectroscopy
  作者：Shoushun Chen、Bryan E. G. Lucier、Mansheng Chen、Victor V. Terskikh、Yining Huang

  DOI：10.1002/chem.201802164

  日期：2018.6.21

  centers. Understanding the local environment of calcium in these materials is critical for unraveling the origins of specific MOF properties. 43Ca solid‐state NMR spectroscopy is one of the very few techniques that can directly characterize calcium metal centers, however, the 43Ca nucleus is a very challenging target for solid‐state NMR spectroscopy due to its extremely low natural abundance and resonant

  钙基金属有机骨架（MOF）由于其低成本和生物相容性金属中心而具有很高的重要性。了解这些材料中钙的局部环境对于阐明特定MOF特性的起源至关重要。43 Ca固态NMR光谱学是可直接表征钙金属中心的极少数技术之一，然而，由于其天然丰度和共振频率极低，因此43 Ca核是固态NMR光谱学的一个极具挑战性的目标。在这项工作中，已使用自然丰度43 Ca固态NMR光谱在21.1 T的高磁场下表征了几种钙基MOF。我们证明43Ca NMR光谱和量子化学计算可以探测MOF中钙金属中心的局部结构，研究客体的存在并监测相变。
• New insights into the intercalation chemistry of Al(OH)3
  作者：Gareth R. Williams、Saul J. Moorhouse、Timothy J. Prior、Andrew M. Fogg、Nicholas H. Rees、Dermot O'Hare

  DOI：10.1039/c0dt01790f

  日期：——

  This paper reports a number of recent developments in the intercalation chemistry of Al(OH)3. From Rietveld refinement and solid-state NMR, it has been possible to develop a structural model for the recently reported [MIIAl4(OH)12](NO3)2·yH2O family of layered double hydroxides (LDHs). The M2+ cations occupy half of the octahedral holes in the Al(OH)3 layers, and it is thought that there is complete ordering of the metal ions while the interlayer nitrate anions are highly disordered. Filling the remainder of the octahedral holes in the layers proved impossible. While the intercalation of Li salts into Al(OH)3 is facile, it was found that the intercalation of MII salts is much more capricious. Only with Co, Ni, Cu, and Zn nitrates and Zn sulfate were phase-pure LDHs produced. In other cases, there is either no reaction or a phase believed to be an LDH forms concomitantly with impurity phases. Reacting Al(OH)3 with mixtures of MII salts can lead to the production of three-metal MII–MII′–Al LDHs, but it is necessary to control precisely the starting ratios of the two MII salts in the reaction gel because Al(OH)3 displays selective intercalation of M nitrate (Li > Ni > Co ≈ Zn). The three-metal MII–MII′–Al LDHs exhibit facile ion exchange intercalation, which has been investigated in the first energy dispersive X-ray diffraction study of a chemical reaction system performed on Beamline I12 of the Diamond Light Source.

  本文报告了 Al(OH)3 插层化学的一些最新进展。通过里特维尔德细化和固态核磁共振，可以为最近报道的 [MIIAl4(OH)12](NO3)2-yH2O 层状双氢氧化物（LDHs）家族建立一个结构模型。M2+ 阳离子占据了 Al(OH)3 层八面体空穴的一半，人们认为金属离子完全有序，而层间硝酸根阴离子则高度无序。事实证明，不可能填满层中剩余的八面体孔。虽然锂盐很容易插层到 Al（OH）3 中，但我们发现 MII 盐的插层却更加反复无常。只有钴、镍、铜和锌的硝酸盐和硫酸锌才能生成相纯的 LDH。在其他情况下，要么没有发生反应，要么认为是 LDH 的相与杂质相同时形成。将 Al(OH)3 与 MII 盐混合物反应可生成三金属 MII-MII′-Al LDH，但必须精确控制反应凝胶中两种 MII 盐的起始比例，因为 Al(OH)3 对硝酸 M 有选择性插层作用（锂 > 镍 > 钴 ≈ 锌）。三金属 MII-MII′-Al LDHs 表现出简便的离子交换插层，钻石光源 I12 光束线首次对化学反应体系进行了能量色散 X 射线衍射研究。
• Reactions of carbonyl compounds in basic solutions. Part 33.1 Effect of 2-trichloro- and tribromoacetyl substituents on the alkaline hydrolysis of methyl benzoate, as well as the hydrolysis of the corresponding benzoate anions and ionisation/ring–chain tautomerism of the corresponding acids
  作者：Keith Bowden、Sivani Raja

  DOI：10.1039/a807438k

  日期：——

  alkaline hydrolysis of methyl 2-trichloro- and tribromoacetylbenzoate, as well as the alkaline hydrolysis of the corresponding 2-trichloro- and tribromobenzoate anions, in 30% (v/v) dioxane–water at several temperatures. The relative rates of hydrolysis and activation parameters demonstrate relatively rapid hydrolysis via neighbouring group participation by the acyl-carbonyl group in the ester hydrolysis

  在几个温度下，在30％（v / v）的二恶烷-水中，已测量了2-三氯和三溴乙酰基苯甲酸甲酯的碱水解以及相应的2-三氯和三溴苯甲酸根阴离子的碱水解的速率系数。的水解和激活参数的相对速率表明相对快速的水解通过相邻的酯水解通过酰基-羰基团参与和较慢的水解通过在苯甲酸阴离子水解的加合物的分子内裂变。已在水中测量了相应苯甲酸的p K a值，并确定了其环链互变异构平衡常数。
• Adhesion promoted block copolyester composition with multi-functional
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04156702A1

  公开（公告）日：1979-05-29

  Thermoplastic segmented copolyester elastomer consisting essentially of a multiplicity of recurring short chain ester units and long chain ester units joined through ester linkages, said short chain ester units amounting to 15 to 75 percent by weight of said copolyester and being derived from dicarboxylic acid such as an aromatic acid, e.g., terephthalic acid or a mixture of terephthalic acid and isophthalic acid, and an organic diol such as butanediol, and said long chain ester units amounting to 25 to 85 percent by weight of said copolyester and being derived from dicarboxylic acid such as an aromatic acid, e.g., terephthalic acid, or a mixture of terephthalic and isophthalic acids, and a long chain glycol such as polytetramethylene ether glycol, said copolyester having a melt index of less than 150 and a melting point of at least 90.degree. C., modified with 0.75 to 20 parts by weight, per 100 parts by weight of elastomer, of a multi-functional carboxylic compound taken from the group consisting of aromatic and aliphatic anhydrides having at least two anhydride groups. The modified elastomer possesses improved adhesion particularly at high temperatures and under high applied stress. A useful adhesive composition comprises (A) 1 to 99 percent by weight of the segmented copolyester elastomer, and (B) 99 to 1 percent by weight of a compatible low molecular weight thermoplastic resin. The adhesive composition can contain stabilizers as well as other ingredients.

  本发明涉及一种热塑性分段共聚酯弹性体，其基本上由多个重复的短链酯单元和长链酯单元通过酯键连接而成。其中，短链酯单元占该共聚物的重量的15％至75％，来源于二羧酸，例如芳香族酸，如对苯二甲酸或对苯二甲酸和异苯二甲酸的混合物，以及有机二醇，例如丁二醇；长链酯单元占该共聚物的重量的25％至85％，来源于二羧酸，例如芳香族酸，如对苯二甲酸或对苯二甲酸和异苯二甲酸的混合物，以及长链二元醇，例如聚四亚甲基醚二醇。该共聚物的熔指数小于150，熔点至少为90℃，并用重量百分比为0.75至20的多功能羧酸化合物改性，所述羧酸化合物来自于至少具有两个酐基的芳香族和脂肪族酐。改性后的弹性体在高温和高应力下具有改善的粘附性能。一种有用的粘合剂组合物包括（A）1至99重量百分比的分段共聚酯弹性体，以及（B）99至1重量百分比的相容低分子量热塑性树脂。粘合剂组合物可以含有稳定剂以及其他成分。