sodium 4-phenoxybenzoate | 46734-38-7

• 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: sodium 4-phenoxybenzoate
• 英文别名: Sodium;4-phenoxybenzoate
• CAS: 46734-38-7
• 化学式: C₁₃H₉O₃*Na
• 分子量: 236.202
• InChiKey: KHGFLXANWIQALV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.15
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.36
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 manganese(II) perchlorate hexahydrate 、 乙醇 、 sodium 4-phenoxybenzoate 、 1-(2-hydroxy-phenyl)-propan-1-one oxime 在 CH₃ONa or N(C₂H₅)4OH 作用下， 以 乙醇 为溶剂， 以30%的产率得到[Mn6O2(2-hydroxypropiophenone oxime-2H)6(4-phenoxybenzoate)2(EtOH)4(H2O)2]
  参考文献：
  名称：

  Toward a Magnetostructural Correlation for a Family of Mn₆ SMMs

  摘要：

  We have structurally and magnetically characterized a total of 12 complexes based on the SingleMolecule Magnet (SMM) [MnIII6O2(sao)(6)(O2CH)(2)(MeOH)(4)] (1) (where sao(2-) is the dianion of salicylaldoxime or 2-hydroxybenzaldeyhyde oxime) that display analogous structural cores but remarkably different magnetic behaviors. Via the use of derivatized oxime ligands and bulky carboxylates we show that it is possible to deliberately increase the value of the spin ground state of the complexes [Mn6O2(Me-sao)(6)(O2CCPh3)(2)(EtOH)(4)](2), [Mn6O2(Et-sao)(6)(O2CCMe3)(2)(EtOH)(5)] (3), [Mn6O2(Et-sao)(6)(O2CPh 2OPh)(2)(EtOH)(4)](4), [Mn6O2(Etsao)(6)(O2CPh (OPh)-O-4)(2)(EtOH)(4)(H2O)(2)](5), [Mn6O2(Me-sao)(6)(O2CPhBr)(2)(EtOH),I (6), [Mn6O2(Et-saO)(6)(O2CPh)(2()EtOH)(4)(H2O)(2)] (7), [Mn6O2(Et-sao)(6)tO(2)CPh(Me)(2)](2)(EtOH)(6)] (8), [Mn6O2(Et-sao)(6)(O2C11H15)(2)(EtOH)(6)] (9), [Mn6O2(Me-saO)(6)(O2C-th)(2)(EtOH)(4)(H2O)2] (10), [Mn6O2(Et-sao)(6)(O2CPhMe)(2)(EtOH)(4)(H2O)(2)] (11), and [Mn6O2(Et-sao)(6)(O2C12H17)(2)(EtOH)(4)(H2O)2] (12) (Et-saoH(2) = 2-hydroxybropiophenone oxime, Me-saoH(2) = 2-hydroxyethanone oxime, HO2CCPh3 = triphenylacetic acid, HO2CCMe3 = pivalic acid, HO2CPh 2OPh = 2-phenoxybenzoic acid, HO2CPh (OPh)-O-4 = 4-phenoxybenzoic acid, HO2CPhBr = 4-bromobenzoic acid, HO2CPh(Me)(2) = 3,5-dimethylbenzoic acid, HO2C11-H-15 = adamantane carboxylic acid, HO2C-th = 3-thiophene carboxylic acid, HO2CPhMe = 4-methylbenzoic acid, and HO2C12H17 = adamantane acetic acid) in a stepwise fashion from S = 4 to S = 12 and, in-so-doing, enhance the energy barrier for magnetization reorientation to record levels. The change from antiferromagnetic to ferromagnetic exchange stems from the "twisting" or "puckering" of the (-Mn-N-O-)(3) ring, as evidenced by the changes in the Mn-N-O-Mn torsion angles.

  DOI：

  10.1021/ja0736616