1-bromomethyl-2-deuterio-benzene | 857001-55-9

• 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-bromomethyl-2-deuterio-benzene
• CAS: 857001-55-9
• 化学式: C₇H₇Br
• 分子量: 172.029
• InChiKey: AGEZXYOZHKGVCM-QYKNYGDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.58
• 重原子数：
  8.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  1-bromomethyl-2-deuterio-benzene 在 乌洛托品 、 溶剂黄146 作用下， 生成 2-deuteriobenzaldehyde
  参考文献：
  名称：

  Structural dependence of isotope effects in 1H and 13C nuclear magnetic resonance spectra of the trans-N-benzylideneaniline imino group

  摘要：

  Deuterium-and N-15-induced isotope effects on H-1 and C-13 chemical shifts of the imino moiety of 16 trans-N-benzylideneaniline (tBA) isotopomers were determined and analysed. These effects appear to be a sensitive probe of molecular conformation and its changes. All determined deuterium isotope effects on the imino-proton are small and negative and are spread in the range from -0.88 ppb in 4-H-2-tBA to -4.97 ppb in H-2(10)-tBA. The effects on the imino-carbon are either positive or negative and have much larger values. Negative sign of isotope effects is primarily governed by lone-pairs, while magnitude and non-additivity depend on the site of isotopic substitution, molecular conformation and distribution of rotamer populations. All N-15 isotope effects on both H-1 and C-13 chemical shifts are positive. A comparison of isotope effects in tBA with those in related isoelectronic compounds is made. (C) 1998 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1386-1425(97)00241-2
• 作为产物：
  描述：

  2-deuteriotoluene 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 生成 1-bromomethyl-2-deuterio-benzene
  参考文献：
  名称：

  Structural dependence of isotope effects in 1H and 13C nuclear magnetic resonance spectra of the trans-N-benzylideneaniline imino group

  摘要：

  Deuterium-and N-15-induced isotope effects on H-1 and C-13 chemical shifts of the imino moiety of 16 trans-N-benzylideneaniline (tBA) isotopomers were determined and analysed. These effects appear to be a sensitive probe of molecular conformation and its changes. All determined deuterium isotope effects on the imino-proton are small and negative and are spread in the range from -0.88 ppb in 4-H-2-tBA to -4.97 ppb in H-2(10)-tBA. The effects on the imino-carbon are either positive or negative and have much larger values. Negative sign of isotope effects is primarily governed by lone-pairs, while magnitude and non-additivity depend on the site of isotopic substitution, molecular conformation and distribution of rotamer populations. All N-15 isotope effects on both H-1 and C-13 chemical shifts are positive. A comparison of isotope effects in tBA with those in related isoelectronic compounds is made. (C) 1998 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1386-1425(97)00241-2

文献信息

• Gold-Catalyzed Simultaneous Formation of C–C, C═O, and C–F bonds in the Presence of Selectfluor: A Synthesis of Fluoroindenes from Allene Esters
  作者：Yunkui Liu、Jie Zhu、Jianqiang Qian、Zhenyuan Xu

  DOI：10.1021/jo3006528

  日期：2012.6.15

  An approach for the synthesis of fluorinated indene derivatives has been developed via a gold-catalyzed three-component tandem reaction between allene esters, Selectfluor, and water.

  已经通过丙二烯酸酯，Selectfluor和水之间的金催化的三组分串联反应开发了一种合成氟化茚衍生物的方法。