3-(4-Carbonochloridoylphenyl)benzoyl chloride | 149602-72-2

• 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: 3-(4-Carbonochloridoylphenyl)benzoyl chloride
• CAS: 149602-72-2
• 化学式: C₁₄H₈Cl₂O₂
• 分子量: 279.122
• InChiKey: XQKGZMBZBBQQIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(4-Carbonochloridoylphenyl)benzoyl chloride 在 三氯化铝 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 27.0h， 生成 3,4'-dibenzoylbiphenyl dihydrazone
  参考文献：
  名称：

  Topology and Spin Alignment in a Novel Organic High-Spin Molecule, 3,4'-Bis(phenylmethylene)biphenyl, As Studied by ESR and a Generalized UHF Hubbard Calculation

  摘要：

  In order to examine the role of pi topology in spin alignment of organic molecules, a novel high-spin hydrocarbon, 3,4'-bis(phenylmethylene)biphenyl, has been designed, synthesized, and characterized by powder-pattern and single-crystal ESR spectroscopies. The spin multiplicity of its electronic ground state is a quintet (S = 2) in contrast to its x-topological isomer, 3,3'-bis(phenylmethylene)biphenyl (ground-state singlet). The g and fine-structure tensors have been determined accurately: g = 2.003 (isotropic), D = 0.1250 cm(-1), and E = -0.0065 cm(-1). The striking contrast in spin multiplicity clearly shows that spin alignment in organic molecules is highly dependent on the topology in their pi electron networks. This electronic structure has been clarified by an unrestricted Hartree-Fock calculation using a generalized Hubbard model, demonstrating that this approach is useful for large quantum systems such as organic high-spin hydrocarbons. The mechanism of the intramolecular spin alignment in this molecule has been discussed with the help of the theoretical calculation. The most probable molecular conformation of this high-spin molecule in benzophenone host crystals has been derived from the observed fine-structure tenser as compared with those calculated semiempirically.

  DOI：

  10.1021/ja00104a033
• 作为产物：
  描述：

  联苯-3,4’-二羧酸 在 氯化亚砜 作用下， 反应 5.0h， 生成 3-(4-Carbonochloridoylphenyl)benzoyl chloride
  参考文献：
  名称：

  Topology and Spin Alignment in a Novel Organic High-Spin Molecule, 3,4'-Bis(phenylmethylene)biphenyl, As Studied by ESR and a Generalized UHF Hubbard Calculation

  摘要：

  In order to examine the role of pi topology in spin alignment of organic molecules, a novel high-spin hydrocarbon, 3,4'-bis(phenylmethylene)biphenyl, has been designed, synthesized, and characterized by powder-pattern and single-crystal ESR spectroscopies. The spin multiplicity of its electronic ground state is a quintet (S = 2) in contrast to its x-topological isomer, 3,3'-bis(phenylmethylene)biphenyl (ground-state singlet). The g and fine-structure tensors have been determined accurately: g = 2.003 (isotropic), D = 0.1250 cm(-1), and E = -0.0065 cm(-1). The striking contrast in spin multiplicity clearly shows that spin alignment in organic molecules is highly dependent on the topology in their pi electron networks. This electronic structure has been clarified by an unrestricted Hartree-Fock calculation using a generalized Hubbard model, demonstrating that this approach is useful for large quantum systems such as organic high-spin hydrocarbons. The mechanism of the intramolecular spin alignment in this molecule has been discussed with the help of the theoretical calculation. The most probable molecular conformation of this high-spin molecule in benzophenone host crystals has been derived from the observed fine-structure tenser as compared with those calculated semiempirically.

  DOI：

  10.1021/ja00104a033

文献信息

• Copolyestercarbonate polymers derived from diaryl dicarboxylic acids and their derivatives and blends thereof
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0517943A1

  公开（公告）日：1992-12-16

  This application relates to copolyerstercarbonate polymers which are prepared with diaryl dicarboxylic acid compounds, particularly biphenyldicarboxylic acid compound. Such copolyestercarbonate polymers show good physical properties including high glass transition temperatures and low ultraviolet radiation sensivity. The thermoplastic copolyestercarbonates can be used to prepare films or molded articles or blended with other thermoplastic resins to give thermoplastic polymer blends for molding purposes.

  本申请涉及用二芳基二羧酸化合物，特别是联苯二甲酸化合物制备的共聚酯碳酸酯聚合物。这种共聚碳酸酯聚合物具有良好的物理性能，包括较高的玻璃化转变温度和较低的紫外线辐射敏感性。热塑性共聚碳酸酯可用于制备薄膜或模塑制品，也可与其他热塑性树脂混合，制备用于模塑的热塑性聚合物混合物。
• Article comprising poly(phenylene ether)-polysiloxane copolymer composition
  申请人：SABIC GLOBAL TECHNOLOGIES B.V.

  公开号：US10113055B2

  公开（公告）日：2018-10-30

  Articles exhibiting flame retardancy and heat resistance are fabricated from a composition that includes specific amounts of a poly(phenylene ether)-polysiloxane block copolymer reaction product, a flame retardant, and a reinforcing filler. Articles benefiting from the composition's properties include fuser holders for electrophotographic copiers, fan blades, battery parts for hybrid and electric vehicles, parts for automotive kinetic energy recovery systems, and electric vehicle junction boxes.

  阻燃性和耐热性物品由一种组合物制成，该组合物包括特定量的聚苯醚-聚硅氧烷嵌段共聚物反应产物、阻燃剂和增强填料。受益于该组合物特性的物品包括电子照相复印机的熔丝座、风扇叶片、混合动力车和电动车的电池部件、汽车动能回收系统部件以及电动车接线盒。
• Thermoplastic compositions containing polybenzoxazole; polybenzothiazole and polybenzimidazole moieties and process for making shaped articles therefrom
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0388803B1

  公开（公告）日：1995-06-28
• AROMATIC POLYAMIDE STRUCTURAL COMPOSITES
  申请人：E.I. DU PONT DE NEMOURS AND COMPANY

  公开号：EP1017739A1

  公开（公告）日：2000-07-12
• METHODS FOR THE PREPARATION OF A POLY(ARYLENE ETHER) POLYSILOXANE MULTIBLOCK COPOLYMER
  申请人：SABIC Innovative Plastics IP B.V.

  公开号：EP2516501A1

  公开（公告）日：2012-10-31