Benzoic acid, 4-methyl-, copper(2+) salt | 4309-23-3

• 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: Benzoic acid, 4-methyl-, copper(2+) salt
• 英文别名: copper(II) para-methylbenzoate；copper(II) 4-methylbenzoate；copper(II) para-toluate；copper(II) p-toluate；copper p-toluate；4-methyl-benzoic acid ; copper (II)-salt；Cu(p-methylbenzoate)2
• CAS: 4309-23-3；79580-25-9
• 化学式: 2C₈H₇O₂*Cu
• 分子量: 333.831
• InChiKey: WWAKXMQGRWADHH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.36
• 重原子数：
  11.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  40.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid, 4-methyl-, copper(2+) salt 、 2,6-二甲基哌啶 以 乙醚 为溶剂， 以65%的产率得到
  参考文献：
  名称：

  Magnetic and Spectroscopic Characterization of Copper(II) Toluate Adducts with Substituted Piperidines

  摘要：

  New copper(H) toluate complexes with saturated monoheterocyclic bases, substituted piperidines, of the type Cu(OOCR)(2)L (where R = 2-, 3-, or 4-CH3Cr6H4 and L = 1-methyl-, 1-ethyl- or 2,6-dimethylpiperidine) have been synthesized and characterized by elemental analyses, IR, electronic reflectance and EPR spectral and magnetic susceptibility measurement studies. All of these complexes show antiferromagnetic behaviour. The spin exchange parameter, -2J, for three of these complexes has been evaluated from EPR measurements at different temperatures, which corresponds to axial binuclear copper(II) complexes with S = 1.

  DOI：

  10.1081/sim-120020321
• 作为产物：
  描述：

  对甲苯甲酸钾 、 copper(II) sulfate 以 not given 为溶剂， 生成 Benzoic acid, 4-methyl-, copper(2+) salt
  参考文献：
  名称：

  Noad, H., Liebigs Annalen der Chemie, 1847, vol. 63, p. 281 - 308

  摘要：

  DOI：

文献信息

• Four Discrete Transition Metal Complexes Involving Pyridyl-substituted Nitronyl Nitroxide: Syntheses, Crystal Structures, and Magnetic Properties
  作者：Jie Zhou、Lin Du、Yan Hu、Peng Chen、Bin Li、Qi-Hua Zhao

  DOI：10.1002/zaac.201300266

  日期：2014.2

  5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxyl-3-oxide] were synthesized and characterized by elemental analyses, IR spectroscopy, PXRD, single-crystal X-ray diffraction, and magnetic susceptibility. For the four complexes, the crystal structural analyses indicate that the two radical ligands coordinated to the metal ions by the nitrogen atoms of the pyridine rings form three spin complexes, where toluates

  四种离散的金属自由基配合物，[Cu(p-MePh-COO)2(NITpPy)2] (1), [Ni(m-MePhCOO)2(NITpPy)2(H2O)2]·(CH3-OH)2 (2)、[Mn(p-MePhCOO)2(NITpPy)2( )2] (3) 和 [Mn(m-MePhCOO)2(NITpPy)2( )2] (4) [NITpPy = 2 -(4-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxyl-3-oxide] 合成并通过元素分析、红外光谱、PXRD、单-晶体 X 射线衍射和磁化率。对于这四种配合物，晶体结构分析表明，两个自由基配体通过吡啶环的氮原子与金属离子配位形成三个自旋配合物，其中甲苯甲酸作为共配体。弱反铁磁相互作用 [JCu–Rad = –6.75 cm–1 (1)，JCo–Rad = –4.15
• Effects of Methyl Substituent on Solvent Extraction of Copper(II) with<i>o</i>-,<i>m</i>-, and<i>p</i>-Methylbenzoic Acids
  作者：Hiromichi Yamada、Shiho Horikawa、Yukio Fujii、Masateru Mizuta

  DOI：10.1246/bcsj.61.835

  日期：1988.3

  The extraction of copper(II) with o-, m-, and p-methylbenzoic acids in 1-octanol was carried out at 25 °C and aqueous ionic strength of 0.1 mol dm−3 (NaClO4). In contrast to the extraction with benzoic acid, in which only the monomeric copper(II) benzoate is extracted, the dimeric copper(II) species is also responsible for the extraction of copper(II) with o- and m-methylbenzoic acids in 1-octanol

  在 25 °C 和 0.1 mol dm-3 (NaClO4) 的水溶液离子强度下，用 1-辛醇中的邻-、间-和对-甲基苯甲酸提取铜 (II)。与用苯甲酸萃取相反，其中仅萃取单体苯甲酸铜 (II)，二聚体铜 (II) 物种也负责在 1 中用邻甲基苯甲酸和间甲基苯甲酸萃取铜 (II) -辛醇和单体。另一方面，对甲基苯甲酸的萃取能力比邻甲基苯甲酸和间甲基苯甲酸差，并且只有单体铜 (II) 物种负责萃取。
• Magnetic Properties and Crystal Structures of Binuclear Copper(II) Complexes with Heterocyclic Thione Donors of 1,3-Bis(hydroxymethyl)-2-imidazolidinethione and 1-Hydroxymethyl-3-methyl-2-imidazolidinethione
  作者：Tadashi Tokii、Shinji Nakahara、Noriyuki Hashimoto、Masayuki Koikawa、Michio Nakashima、Hideaki Matsushima

  DOI：10.1246/bcsj.68.2533

  日期：1995.9

  069(3) A in each complex. The coordination around each copper atom of the complexes is essentially a square planar configuration with one sulfur and two alkoxo-oxygen atoms of HL1 or L2 and one oxygen atom of carboxylates. Each alkoxo-group asymmetrically bridges with the Cu1–O1 bonds (1.90—1.92 A), which are shorter than the Cu1′–O1 bonds (1.93—1.97 A). The −2J values for complexes 3,...

  一系列新的双核铜 (II) 与 1,3-双（羟甲基）-2-咪唑烷硫酮，[Cu(RCOO)(HL1)]2（其中 R = CH3 (1), C6H5 (2), 2- C6H4 (3)、4- C6H4 (4)、2-ClC6H4 (5) 和 2-BrC6H4 (6))，并与 1-羟甲基-3-甲基-2-咪唑烷硫酮，[Cu(RCOO)(L2) ]2（其中 R = (7)、2- C6H4 (8) 和 4- C6H4 (9)），已制备。配合物1-9的磁化率数据符合通常的二聚体方程，-2J值范围为227至992 cm-1。3、4、7 和 9 的晶体结构分析表明，两个铜原子通过两个烷氧基桥连接，每个配合物中的间距为 3.015(3)-3.069(3) A。配合物的每个铜原子周围的配位基本上是一个方形平面构型，具有一个硫和两个 HL1 或 L2 的烷氧-氧原子以及一个羧酸盐的氧原子。每个烷氧基不对称地与比
• Synthesis, crystal structure, and DNA-binding properties of a new copper (II) complex containing mixed-ligands of 2,2′-bipyridine and p-methylbenzoate
  作者：Fa Qian Liu、Qing Xiang Wang、Kui Jiao、Fang Fang Jian、Guang Ye Liu、Rong Xun Li

  DOI：10.1016/j.ica.2005.12.035

  日期：2006.3

  p-methylbenzoate groups, two nitrogen atoms of 2,2′-bipyridine and one water molecule. The observed changes in the physicochemical features of the copper (II) complex on binding to DNA suggested that the complex bind to DNA with intercalation mode via 2,2′-bipyridine ring into DNA base pairs. Electrochemical studies revealed that the complex prefer to bind to DNA in Cu(I) form rather than Cu(II) oxidation state

  摘要合成了一种新型的[Cu（bpy）（pba）2·H2O]·0.5H2O（bpy = 2,2'-联吡啶，pba =对甲基苯甲酸酯）的铜配合物。通过电化学，电子吸收光谱和粘度实验研究了复合物与天然鱼精子DNA的相互作用。在X射线晶体学结构中，铜（II）离子由两个对甲基苯甲酸酯基团的两个氧原子，2,2'-联吡啶的两个氮原子和一个水分子配位。观察到的铜（II）配合物与DNA结合后的理化特性变化表明，该配合物通过2,2'-联吡啶环以DNA碱基对的形式插入到DNA上。电化学研究表明，该复合物更喜欢以Cu（I）形式结合DNA，而不是Cu（II）氧化态形式。此外，
• Synthesis, structure, and magnetic properties of two dimer paddle-wheel Cu^II toluate complexes with nitronyl nitroxide radicals
  作者：Jie Zhou、Lin Du、Zongze Li、Yongfeng Qiao、Jing Liu、Minrong Zhu、Peng Chen、Qihua Zhao

  DOI：10.1080/00958972.2013.800485

  日期：2013.6.1

  Two new paddle-wheel dimeric copper complexes, [Cu2(4-MePhCOO)4(NITmPy)2] (1) and [Cu2(3-MePhCOO)4(NITmPy)2] (2) (NITmPy = 2-(3-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro1H-imidazolyl-1-oxyl-3-oxide), were synthesized by reaction of copper toluate and NITmPy. Single crystal X-ray analyses revealed that both complexes are symmetrical dimers. Cu with four deprotonated methyl-benzoate bridging ligands form

  两种新的桨轮二聚铜配合物 [Cu2(4-MePhCOO)4(NITmPy)2] (1) 和 [Cu2(3-MePhCOO)4(NITmPy)2] (2) (NITmPy = 2-(3-吡啶基)-4,4,5,5-四甲基-4,5-二氢1H-咪唑基-1-氧基-3-氧化物)，通过甲苯甲酸铜和NITmPy反应合成。单晶 X 射线分析表明，这两种配合物都是对称的二聚体。Cu与四个去质子化的苯甲酸甲酯桥连配体在顶端形成桨轮核和自由基配体的吡啶基氮。基于 1 和 2 的 Cu-Cu 轴，我们利用甲基的空间限制并诱导了桨轮。复合物中存在两种磁性交换途径，二聚体 CuII 离子之间具有强反铁磁相互作用，NITmPy 配体之间存在弱反铁磁相互作用。