Benzoic acid, 4-methoxy-, diethylboryl ester | 146681-61-0

• 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: Benzoic acid, 4-methoxy-, diethylboryl ester
• 英文别名: diethylboranyl 4-methoxybenzoate
• CAS: 146681-61-0
• 化学式: C₁₂H₁₇BO₃
• 分子量: 220.076
• InChiKey: FPZFPEWDSHHAMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.88
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  三乙基硼 、 大茴香酸 生成 Benzoic acid, 4-methoxy-, diethylboryl ester
  参考文献：
  名称：

  Monomeric and dimeric acyloxydialkylboranes

  摘要：

  The carboxylic acids RCO2H [R = But a, Et b, 3,4,5-(MeO)3C6H2 c, 4-MeOC6H4 d, Ph e, 2,4,6-Me3C6H2 f, 2,6-Cl2C6H3 g, or 3,5-(CF3)2C6H3 h] were treated with triethylborane or with bis(9-borabicyclo[3.3.1]nonane) to give the acyloxydiethylboranes 1a-1h and the 9-acyloxy-9-borabicyclo[3.3.1]nonanes) 2a-2h, respectively. Compounds 1a-1h are largely unassociated in nonpolar solvents (B-11 NMR, IR spectroscopy). As pure liquids, or in the solid state, they form equilibrium mixtures of monomeric and associated (dimeric) molecules (IR spectroscopy). Compounds 2a-2f are completely associated as pure liquids and in the solid state, but only weakly associated in non-polar solvents. Based on the crystal structure of dimeric 2e, it is proposed that, when associated, derivatives of both 1 and 2 form cyclic dimers.

  DOI：

  10.1039/dt9930000047