bromoacetaldehyde-d1

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机溴化物
• 英文名称: bromoacetaldehyde-d1
• 英文别名: 2-Bromo-1-deuterioethanone
• 化学式: C₂H₃BrO
• 分子量: 123.941
• InChiKey: NMPVEAUIHMEAQP-VMNATFBRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  乙醛-D1	1-deuterio-acetaldehyde	4122-13-8	C2H4O	45.0452

反应信息

• 作为产物：
  描述：

  乙醛-D1 在 溴 作用下， 生成 bromoacetaldehyde-d1
  参考文献：
  名称：

  The energy surface for isomeric [C2H3O]+ ions: Further experimental evidence

  摘要：

  AbstractMass spectra from collisionally activated dissociation (CAD) of [C2H3O]+ ions, including isotopically labeled analogs, provide further information on the isomers [CH3CO+] (a), [CH2CO+H] (b), [+CH2CHO] (c) and (d). Our data generally support the recent conclusions from theory by Radom and coworkers and from experiment by Terlouw, Holmes and coworkers. Most acetyl‐containing molecular ions form a ions in high purity only at low energies, consistent with isomerization of higher energy molecular ions to form the more stable enol which dissociates to b. Isomer d, prepared from (CICH2)2CHOH, undergoes facile hydrogen scrambling, presumably through a degenerate 1,2‐hydrogen shift. Theory suggests that c undergoes spontaneous isomerization to a and d; although [C2H3O]+ ions from BrCH2CHO appear to consist of a and ∼15% d, the latter are formed without substantial hydrogen scrambling.

  DOI：

  10.1002/oms.1210181221

文献信息

• The energy surface for isomeric [C2H3O]+ ions: Further experimental evidence
  作者：FrantišEk Tureček、F. W. McLafferty

  DOI：10.1002/oms.1210181221

  日期：1983.12

  AbstractMass spectra from collisionally activated dissociation (CAD) of [C2H3O]+ ions, including isotopically labeled analogs, provide further information on the isomers [CH3CO+] (a), [CH2CO+H] (b), [+CH2CHO] (c) and (d). Our data generally support the recent conclusions from theory by Radom and coworkers and from experiment by Terlouw, Holmes and coworkers. Most acetyl‐containing molecular ions form a ions in high purity only at low energies, consistent with isomerization of higher energy molecular ions to form the more stable enol which dissociates to b. Isomer d, prepared from (CICH2)2CHOH, undergoes facile hydrogen scrambling, presumably through a degenerate 1,2‐hydrogen shift. Theory suggests that c undergoes spontaneous isomerization to a and d; although [C2H3O]+ ions from BrCH2CHO appear to consist of a and ∼15% d, the latter are formed without substantial hydrogen scrambling.