3,5-bis(dimethylamino)benzyl phenylacetate | 1260507-94-5

• 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: 3,5-bis(dimethylamino)benzyl phenylacetate
• 英文别名: 3,5-(N,N,N',N'-tetramethyl)diaminobenzyl phenyl acetate；[3,5-Bis(dimethylamino)phenyl]methyl 2-phenylacetate；[3,5-bis(dimethylamino)phenyl]methyl 2-phenylacetate
• CAS: 1260507-94-5
• 化学式: C₁₉H₂₄N₂O₂
• 分子量: 312.412
• InChiKey: LONRMYUVSYDHMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲醇 、 3,5-bis(dimethylamino)benzyl phenylacetate 生成 3,5-bis(dimethylamino)benzyl methyl ether 、 N¹,N¹,N³,N³,5-pentamethylbenzene-1,3-diamine
  参考文献：
  名称：

  Photochemical Heterolysis of 3,5-Bis(dimethylamino)benzyl Alcohols and Esters: Generation of a Benzyl Cation with a Low-Energy Triplet State

  摘要：

  An earlier computational study (CASPT2/pVDZ) by Winter et al. predicts the 3,5-bis(dimethylamino)benzyl cation to have nearly degenerate singlet and triplet states. Through product studies it is demonstrated that photolysis of 3,5-bis(dimethylamino)benzyl alcohol and its corresponding acetate and phenylacetate esters in alcoholic solvents produces a solvent incorporated adduct, 3,5-bis(dimethylamino)benzyl ethers, and 3,5-bis(dimethylamino)toluene.

  DOI：

  10.1021/ol102606m
• 作为产物：
  描述：

  3,5-(N,N,N',N'-tetramethyl)diamino ethyl benzoate 在 lithium aluminium tetrahydride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 mineral oil 为溶剂， 生成 3,5-bis(dimethylamino)benzyl phenylacetate
  参考文献：
  名称：

  Photochemical Heterolysis of 3,5-Bis(dimethylamino)benzyl Alcohols and Esters: Generation of a Benzyl Cation with a Low-Energy Triplet State

  摘要：

  An earlier computational study (CASPT2/pVDZ) by Winter et al. predicts the 3,5-bis(dimethylamino)benzyl cation to have nearly degenerate singlet and triplet states. Through product studies it is demonstrated that photolysis of 3,5-bis(dimethylamino)benzyl alcohol and its corresponding acetate and phenylacetate esters in alcoholic solvents produces a solvent incorporated adduct, 3,5-bis(dimethylamino)benzyl ethers, and 3,5-bis(dimethylamino)toluene.

  DOI：

  10.1021/ol102606m

文献信息

• Photochemical Heterolysis of 3,5-Bis(dimethylamino)benzyl Alcohols and Esters: Generation of a Benzyl Cation with a Low-Energy Triplet State
  作者：Raffaele R. Perrotta、Arthur H. Winter、Daniel E. Falvey

  DOI：10.1021/ol102606m

  日期：2011.1.21

  An earlier computational study (CASPT2/pVDZ) by Winter et al. predicts the 3,5-bis(dimethylamino)benzyl cation to have nearly degenerate singlet and triplet states. Through product studies it is demonstrated that photolysis of 3,5-bis(dimethylamino)benzyl alcohol and its corresponding acetate and phenylacetate esters in alcoholic solvents produces a solvent incorporated adduct, 3,5-bis(dimethylamino)benzyl ethers, and 3,5-bis(dimethylamino)toluene.