1,3-bis[2-(dimethylaminomethyl)phenyl]triselenide | 1086355-89-6

• 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: 1,3-bis[2-(dimethylaminomethyl)phenyl]triselenide
• 英文别名: bis{[2-(N,N-dimethylamino)methyl]phenyl} triselenide；1-[2-[[2-[(dimethylamino)methyl]phenyl]triselanyl]phenyl]-N,N-dimethylmethanamine
• CAS: 1086355-89-6
• 化学式: C₁₈H₂₄N₂Se₃
• 分子量: 505.282
• InChiKey: UOIDUWMIVKZNBZ-UHFFFAOYSA-N

物化性质

• 沸点：
  507.4±60.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  N,N-二甲基苄胺 在 正丁基锂 、 selenium 、 氧气 作用下， 以 水 为溶剂， 生成 1,3-bis[2-(dimethylaminomethyl)phenyl]triselenide 、 bis[2-(N,N-dimethylaminomethyl)phenyl] diselenide
  参考文献：
  名称：

  1,3-Bis[2-(dimethylaminomethyl)phenyl]triselenide

  摘要：

  The title compound, C18H24N2Se3, consists of discrete molecules; owing to the presence of strong intramolecular N center dot center dot center dot Se interactions [N center dot center dot center dot Se = 2.671 (4) and 2.873 (4) angstrom], the chalcogen Se atoms of the angular Se-3 chain exhibit different coordination geometries, i.e. the terminal Se atoms are tricoordinated and exhibit a T-shaped environment of the CNSe2 core [N center dot center dot center dot Se-Se = 173.73 (9) and 172.29 (9)degrees], while the central Se atom is dicoordinated to the other two Se atoms, with an Se-Se-Se angle of 108.32 (2)degrees.

  DOI：

  10.1107/s0108270107051591

文献信息

• Structure and Bonding in Bis(1-naphthyl) Diselenide and Bis{[2-(<i>N</i>,<i>N</i>-dimethylamino)methyl]phenyl} Tetraselenide, and Their Brominated Derivatives
  作者：Esther M. Takaluoma、Teemu T. Takaluoma、Raija Oilunkaniemi、Risto S. Laitinen

  DOI：10.1002/zaac.201500043

  日期：2015.4

  The formation and crystal structures of bis(1-naphthyl) diselenide (1) and bis[2-(N,N-dimethylamino)methyl]phenyl} tetraselenide (2) are described. Whereas 1 can be produced in good yields, 2 is formed only as a minor product together with the known main product, bis[2-(N,N-dimethylamino)methyl]phenyl} diselenide. The composition of the reaction mixture is semi-quantitatively estimated by 77Se NMR

  描述了双（1-萘基）二硒化物（1）和双[2-（N，N-二甲氨基）甲基]苯基}四硒化物（2）的形成和晶体结构。尽管 1 可以以良好的收率生产，但 2 仅作为次要产物与已知的主要产物双[2-(N,N-二甲氨基)甲基]苯基}二硒化物一起形成。反应混合物的组成通过 77Se NMR 光谱和 DFT 计算进行半定量估计。n2σ*(Se-Se) 和 πσ*(Se-Se) 二次键相互作用对 Se-Se 键的影响通过 DFT 计算和与可用文献的比较进行了讨论。1的溴化以良好的产率产生单体(1-萘基)硒基溴(3)。