3-溴-3,3-二氟丙酸 | 130312-65-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-溴-3,3-二氟丙酸
• 英文名称: 3-bromo-3,3-difluoropropionic acid
• 英文别名: 3-bromo-3,3-difluoropropanoic acid
• CAS: 130312-65-1
• 化学式: C₃H₃BrF₂O₂
• 分子量: 188.956
• InChiKey: ZZUMEZGPHGRMFZ-UHFFFAOYSA-N

物化性质

• 沸点：
  190.1±40.0 °C(Predicted)
• 密度：
  1.951±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-溴-3,3-二氟丙酸 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二氯甲烷 为溶剂， 生成 2,2-difluoroacrylic acid
  参考文献：
  名称：

  An expeditious synthesis of 3-fluoroacrylic acid

  摘要：

  DOI：

  10.1021/jo00066a035
• 作为产物：
  描述：

  3-溴-3,3-二氟丙酸乙酯 在 氢溴酸 作用下， 生成 3-溴-3,3-二氟丙酸
  参考文献：
  名称：

  High resolution fourier transform infrared spectrum of difluoroethyne, FCCF.

  摘要：

  Difluoroethyne, monitored by FTIR spectroscopy, has been prepared in the vapour phase by vacuum pyrolysis and photolysis of difluoromaleic anhydride and pyrolysis of 3-bromo-3,3-difluoropropanoic trifluoroacetic anhydride. The infrared spectrum of difluoroethyne has been assigned at both low and high resolution and wavenumber values for all five fundamentals estimated. Difluoropropadienone was observed as a pyrolysis product and difluorocyclopropenone as a photolysis product.

  DOI：

  10.1016/0584-8539(92)80051-w

文献信息

• Microwave spectrum, structure and dipole moment of difluoropropadienone
  作者：H.S. Tam、Marlin D. Harmony、John C. Brahms、William P. Dailey

  DOI：10.1016/0022-2860(90)80470-5

  日期：1990.6

  effect measurements led to a total electric dipole moment of μ T =0.671±0.012 D with components of μ a =0.418±0.013 D and μ b =0.525±0.003 D. In contrast with the parent propadienone molecule, the difluoro species shows no evidence of large amplitude tunneling motions. However, the data show clearly that the molecule is strongly distorted from C 2v symmetry with a cumulenone chain that is bent similarly

  摘要 在 26.5–40.0 GHz 频率范围内观察并分配了二氟丙二烯酮的正常和两种单取代同位素异构体的微波光谱。对于正常物种，旋转常数确定为 A = 11 558.126±0.004，B =2023.911±0.001 和 C =1720.649±0.001 MHz。对于羰基 13 C 和 18 O 物种获得了相当精确的结果。斯塔克效应测量导致总电偶极矩为 μ T =0.671±0.012 D，成分为 μ a =0.418±0.013 D 和 μ b =0.525±0.003 D。与母体丙二烯酮分子相比，二氟物质没有显示大振幅隧道运动的证据。然而，数据清楚地表明，该分子从 C 2v 对称性强烈扭曲，其具有与丙二烯酮类似的弯曲的枯草酮链。
• Preparation of 3,3-difluoroacrylic acid derivatives by dehydrohalogenation of activated acyl compounds. Synthesis of two potential precursors to difluoropropadienone
  作者：John C. Brahms、William P. Dailey

  DOI：10.1021/jo00002a084

  日期：1991.1
• BRAHMS, JOHN C.;DAILEY, WILLIAM P., J. ORG. CHEM, 56,(1991) N, C. 900-902
  作者：BRAHMS, JOHN C.、DAILEY, WILLIAM P.

  DOI：——

  日期：——
• An expeditious synthesis of 3-fluoroacrylic acid
  作者：Thoai Nguyen、Jacques Leroy、Claude Wakselman

  DOI：10.1021/jo00066a035

  日期：1993.7
• High resolution fourier transform infrared spectrum of difluoroethyne, FCCF.
  作者：Don McNaughton、Patricia Elmes

  DOI：10.1016/0584-8539(92)80051-w

  日期：1992.4

  Difluoroethyne, monitored by FTIR spectroscopy, has been prepared in the vapour phase by vacuum pyrolysis and photolysis of difluoromaleic anhydride and pyrolysis of 3-bromo-3,3-difluoropropanoic trifluoroacetic anhydride. The infrared spectrum of difluoroethyne has been assigned at both low and high resolution and wavenumber values for all five fundamentals estimated. Difluoropropadienone was observed as a pyrolysis product and difluorocyclopropenone as a photolysis product.