2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]ethanol

• 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: 2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]ethanol
• 化学式: C₉H₆F₅NO₂
• 分子量: 255.144
• InChiKey: SGHBXTNCELAWRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.88
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  41.82
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  邻-(2,3,4,5,6-五氟苄基)羟胺盐酸盐 、 羟乙醛 在 盐酸 作用下， 反应 24.0h， 生成 2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]ethanol
  参考文献：
  名称：

  使用气相色谱/离子阱质谱法通过PFBHA肟鉴定异戊二烯大气光氧化产物中的机载羰基化合物。

  摘要：

  Coupled with gas chromatographic/mass spectrometric detection, the oxime formation of aldehydes and ketones by reaction with O-(2,3,4,5,6-pentafluorobenzyl)hydroxylamine hydrochloride (PFBHA) can be used to determine multi-functional airborne carbonyls as well as simple carbonyls. In this study, we report that methane chemical ionization of the PFBHA-carbonyl derivatives in an ion trap mass spectrometer provides for the determination of molecular weights of unknown carbonyls. We first report the study of model carbonyl compounds and then illustrate examples of detecting and identifying carbonyl products from methyl vinyl ketone and methacrolein experiments conducted in an indoor irradiation chamber and from isoprene experiments conducted in a dual outdoor smog chamber. The examples show th at multifunctional carbonyls do account for part of the missing reaction products in the atmospheric oxidation of isoprene. The advantages of PFBHA derivatives over the normally used 2,4-dinitrophenylhydrazine (DNPH) derivatives will also be discussed.

  DOI：

  10.1021/es00008a009

文献信息

• 2-Butoxyethanol and benzyl alcohol reactions with the nitrate radical: Rate coefficients and gas-phase products
  作者：Joel C. Harrison、J. R. Wells

  DOI：10.1002/kin.20726

  日期：2012.12

  spectrometry (GC/MS) were used to identify the reaction products. For 2‐butoxyethanol + NO3• reaction: hydroxyacetaldehyde, 3‐hydroxypropanal, 4‐hydroxybutanal, butoxyacetaldehyde, and 4‐(2‐oxoethoxy)butan‐2‐yl nitrate were the derivatized products observed. For the benzyl alcohol + NO3• reaction: benzaldehyde ((C6H5)C(O)H) was the only derivatized product observed. Negative chemical ionization was used

  使用相对速率技术在（297±3）K和1个大气压下测量双分子速率系数k和k。对于k和k，分别观察到（2.7±0.7）和（4.0±1.0）×10 -15 cm 3分子-1 s -1的值。此外，还研究了2-丁氧基乙醇+ NO 3 •和苯甲醇+ NO 3 •气相反应的产物。衍生剂O-（2,3,4,5,6-五氟苄基）羟胺和N，O使用双（三甲基甲硅烷基）三氟乙酰胺和气相色谱质谱（GC / MS）鉴定反应产物。对于2-丁氧基乙醇+ NO 3 •反应：观察到了衍生化的产物羟乙醛，3-羟基丙醛，4-羟基丁醛，丁氧基乙醛和4-（2-氧代乙氧基）丁-2-基硝酸。对于苯甲醇+ NO 3 •反应：苯甲醛（（C 6 H 5）C（= O）H）是唯一观察到的衍生产物。负化学电离可用于鉴定以下硝酸盐产物：[（2-丁氧基乙氧基）（氧化）氨基]氧化亚胺和硝酸苄酯，用于2-丁氧基乙醇+ NO 3 •和苯甲醇+ NO 3 •， 分