2-溴乙基过氧自由基 | 144698-90-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机溴化物
• 中文名称: 2-溴乙基过氧自由基
• 英文名称: 2-bromoethylperoxy radical
• 英文别名: 2-Bromoethylperoxy
• CAS: 144698-90-8
• 化学式: C₂H₄BrO₂
• 分子量: 139.957
• InChiKey: QKDNLDLLWDNOBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  5
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  10.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-溴乙基过氧自由基 生成 2-溴乙醇 、 溴乙醛
  参考文献：
  名称：

  Kinetic Study of the Self-Reactions of the BrCH₂CH₂O₂ and BrCH(CH₃)CH(CH₃)O₂ Radicals between 275 and 373 K

  摘要：

  A conventional flash photolysis technique was used to measure the self-reaction rate constants of the primary BrCH2CH2O2 (2-bromoethylperoxy) and secondary BrCH(CH3)CH(CH3)O-2 (2-bromo-1-methylpropylperoxy) beta-brominated peroxy radicals, at temperatures in the range of 275-373 K. The absolute UV absorption spectra of BrCH2CH2O2 and BrCH(CH3)CH(CH3)O-2 were also measured and compared to those obtained previously for these radicals. The temperature dependence of the self-reaction rate constants provided the following Arrhenius expressions: k(BrCH2CH2O2 + BrCH2CH2O2) = (6.15(-2.91)(+5.51)) x 10(-14) exp{(1247 +/- 203) K/T} cm(3) molecule(-1) s(-1) and k(BrCH(CH3)CH(CH3)O-2 + BrCH(CH3)CH(CH3)O-2) = (7.60(-5.65)(+22.05)) x 10(-15) exp{(1305 +/- 428) K/T} cm(3) molecule(-1) s(-1), where the uncertainties represent 95% confidence limits associated with the statistical fitting procedure and include the contribution for the expanded uncertainties in the individual rate constant. These results confirm the enhancement of the peroxy radical self-reaction reactivity upon beta-substitution, which is similar for Br, Cl, or OH substituents. Structure-activity relationships are proposed for self-reactions of beta-substituted peroxy radicals.

  DOI：

  10.1021/jp0258558
• 作为产物：
  描述：

  乙烯 在 溴 、 氧气 作用下， 生成 2-溴乙基过氧自由基
  参考文献：
  名称：

  Kinetic Study of the Self-Reactions of the BrCH₂CH₂O₂ and BrCH(CH₃)CH(CH₃)O₂ Radicals between 275 and 373 K

  摘要：

  A conventional flash photolysis technique was used to measure the self-reaction rate constants of the primary BrCH2CH2O2 (2-bromoethylperoxy) and secondary BrCH(CH3)CH(CH3)O-2 (2-bromo-1-methylpropylperoxy) beta-brominated peroxy radicals, at temperatures in the range of 275-373 K. The absolute UV absorption spectra of BrCH2CH2O2 and BrCH(CH3)CH(CH3)O-2 were also measured and compared to those obtained previously for these radicals. The temperature dependence of the self-reaction rate constants provided the following Arrhenius expressions: k(BrCH2CH2O2 + BrCH2CH2O2) = (6.15(-2.91)(+5.51)) x 10(-14) exp{(1247 +/- 203) K/T} cm(3) molecule(-1) s(-1) and k(BrCH(CH3)CH(CH3)O-2 + BrCH(CH3)CH(CH3)O-2) = (7.60(-5.65)(+22.05)) x 10(-15) exp{(1305 +/- 428) K/T} cm(3) molecule(-1) s(-1), where the uncertainties represent 95% confidence limits associated with the statistical fitting procedure and include the contribution for the expanded uncertainties in the individual rate constant. These results confirm the enhancement of the peroxy radical self-reaction reactivity upon beta-substitution, which is similar for Br, Cl, or OH substituents. Structure-activity relationships are proposed for self-reactions of beta-substituted peroxy radicals.

  DOI：

  10.1021/jp0258558

文献信息

• 2-Bromoethylperoxy and 2-bromo-1-methylpropylperoxy radicals: ultraviolet absorption spectra and self-reaction rate constants at 298 K
  作者：John N. Crowley、Geert K. Moortgat

  DOI：10.1039/ft9928802437

  日期：——

  removal rate of the radicals and the given rate constants are expected to be slightly higher than the true value. The UV spectra of both radicals are broad absorptions with maxima close to 240 nm. Absolute cross-sections at 270 nm were found to be (2.2 ± 0.4)× 10–18 and (2.8 ± 0.6)× 10–18 cm2 molecule–1 for BrCH2CH2O2 and (CH3)BrCHCH(CH3)O2, respectively. The measured values of self-reaction rate constants

  两个溴化过氧自由基BrCH 2 CH 2 O 2（2-溴乙基过氧）和（CH 3）BrCHCH（CH 3）O 2（2-溴-1-甲基丙基过氧）的自反应速率常数和UV吸收光谱已使用分子调制技术测量，对于BrCH 2 CH ，获得了（6.2±1.2）×10 –12和（9.6±1.9）×10 –13 cm 3分子–1 s –1的自反应速率常数（K obc）2 O 2和（CH 3）BrCHCH（CH 3）O2，分别。在这两种情况下，二次化学都可能会提高自由基的去除速率，并且给定的速率常数有望略高于真实值。两个自由基的紫外光谱均为宽吸收，最大值接近240 nm。对于BrCH 2 CH 2 O 2和（CH 3）BrCHCH（CH），发现在270 nm处的绝对截面为（2.2±0.4）×10 –18和（2.8±0.6）×10 –18 cm 2分子–1 3）O 2。将自反应速率常数和紫外线吸收光谱的测量值与C 2