methyl 2-methoxy-6-(phenylthio)benzoate | 1353055-85-2

• 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: methyl 2-methoxy-6-(phenylthio)benzoate
• 英文别名: Methyl 2-methoxy-6-phenylsulfanylbenzoate
• CAS: 1353055-85-2
• 化学式: C₁₅H₁₄O₃S
• 分子量: 274.34
• InChiKey: NKJGNEVLCSWJPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  60.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-甲氧基苯甲酸甲酯 在 2,2'-联吡啶 、 bis(1,5-cyclooctadiene)diiridium(I) dichloride 、 2-(dimethyl(phenyl)silyl)-1-(6-methoxypyridin-2-yl)-2,3-dihydro-1H-naphtho[1,8-de]-[1,3,2]diazaborinine 、 copper(l) chloride 作用下， 以 正己烷 、 水 、 二甲基亚砜 为溶剂， 反应 30.0h， 生成 methyl 2-methoxy-6-(phenylthio)benzoate
  参考文献：
  名称：

  N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C–H Borylation

  摘要：

  Convenient silylborane precursors for introducing N,B-bidentate boryl ligands onto transition metals were designed, prepared, and employed in ready formation of irdium(III) complexes via Si-B oxidative addition. A practical, efficient catalytic ortho-borylation reaction of arenes with a broad range of directing groups was developed using an in situ generated catalyst from the silylborane preligand 3c and [IrCl(COD)](2).

  DOI：

  10.1021/jacs.6b11867

文献信息

• Theoretical and experimental study on the reactivity of methyl dichlorobenzoates with sulfur-centered nucleophiles by electron transfer reactions
  作者：Jorge G. Uranga、Juan P. Montañez、Ana N. Santiago

  DOI：10.1016/j.tet.2011.10.107

  日期：2012.1

  Reactions of methyl 2,5-dichlorobenzoate or methyl 3,6-dichloro-2-methoxybenzoate with sulfur-centered nucleophiles gave mono- and disubstitution products, respectively through SRN1 mechanism in liquid ammonia. Products obtained could be potential herbicides less toxic to the environment. Theoretical studies explained the reactivity observed considering geometries, and spin densities of radical anions

  2,5-二氯苯甲酸甲酯或3,6-二氯-2-甲氧基苯甲酸甲酯与以硫为中心的亲核试剂的反应分别通过S RN 1机理在液氨中得到单解和分解性产物。获得的产品可能是对环境毒性较小的潜在除草剂。理论研究解释了考虑到几何形状以及自由基阴离子的自旋密度和形成的自由基阴离子解离的势能表面的反应性。
• N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C–H Borylation
  作者：Guanghui Wang、Li Liu、Hong Wang、You-Song Ding、Jing Zhou、Shuai Mao、Pengfei Li

  DOI：10.1021/jacs.6b11867

  日期：2017.1.11

  Convenient silylborane precursors for introducing N,B-bidentate boryl ligands onto transition metals were designed, prepared, and employed in ready formation of irdium(III) complexes via Si-B oxidative addition. A practical, efficient catalytic ortho-borylation reaction of arenes with a broad range of directing groups was developed using an in situ generated catalyst from the silylborane preligand 3c and [IrCl(COD)](2).