bromure d'acetyle d3 | 17674-33-8

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: bromure d'acetyle d3
• 英文别名: bromure d'acetyle d₃；acetyl bromide-d3；trideuterioacetyl bromide；Trideuterio-acetylbromid；Trideutero-acetylbromid
• CAS: 17674-33-8
• 化学式: C₂H₃BrO
• 分子量: 125.925
• InChiKey: FXXACINHVKSMDR-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.93
• 重原子数：
  4.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  bromure d'acetyle d3 在 三氟化锑 作用下， 生成 acetyl fluoride-d3
  参考文献：
  名称：

  Microwave Spectrum, Internal Barrier, Structure, Conformation, and Dipole Moment of Acetyl Fluoride

  摘要：

  The microwave spectra of eight isotopic species of acetyl fluoride are reported. Interaction of internal and over-all rotation splits the rotational lines into doublets. From the doublet separations of CH3COF the height of the threefold (sinusoidal) barrier to internal rotation was calculated to be 1041 cal/mole. Splittings in the spectra of C13H3COF, CH3CO18F, and CD3COF gave barriers of 1041, 1055, and 1031 cal/mole, respectively. With the assumption of a symmetrical methyl group, the following structural parameters were determined from the observed rotational constants: C–C1.503 ACCF110∘18′C–F1.348CCO128∘21′C–O1.181HCH109∘30′C–H1.084If the requirement of methyl group symmetry is dropped, the best fit to all the data is obtained with the following methyl group parameters: In−plane hydrogenOut−of−plane hydrogensC–H1.082 A1.096 ACCH110∘24′108∘48′HCH110∘51′107∘16′The observed rotational constants of CH2DCOF and CHD2COF were found to require the H(in-plane)-F trans-equilibrium conformation. From Stark effect measurements on CH3COF and CH3CO18F the dipole moment was calculated to be 2.96 D. The dipole moment makes an angle of 9°30′ with the C–C bond axis and is directed toward the oxygen atom.

  DOI：

  10.1063/1.1730542
• 作为产物：
  描述：

  乙酸-D3 在 三溴化磷 作用下， 生成 bromure d'acetyle d3
  参考文献：
  名称：

  基质分离的乙酰溴的光解和溴化氢与乙烯酮的 1:1 分子络合物在固体氩气中的红外光谱

  摘要：

  摘要 通过乙酰溴在氩气基质中的光解生成乙烯酮和HBr。在光解产物中，乙烯酮和 HBr 被困在同一个基质笼中，形成 1:1 的分子复合物。复合物中的 HBr 拉伸模式在 2396 cm -1 处观察到，其位移到低于固态氩中单体 HBr 基本频率的 160 cm -1 。在乙酰溴-d 3 光解时产生的乙烯酮-d 2 -DBr 复合物中的 DBr 伸缩频率在 1717 cm -1 处观察到，该频率比固态氩中单体 DBr 的基本频率低 120 cm -1 。矩阵退火后，这些吸收分别转移到 2383 和 1708 cm -1 。

  DOI：

  10.1016/0022-2860(93)80286-5

文献信息

• Analyse structurale des halogenopropanones
  作者：Catherine Maury、Alain Bonniol、Jean-Pierre Lere-Porte、Jean Petrissans

  DOI：10.1016/0022-2860(87)80040-6

  日期：1987.7

  Abstract Methylene bending mode analysis (1400–1500 cm −1 region) and dipole moment determinations are carried out in the dissolved state (solvent CCl 4 ) for fluoropropanone (I) and 1,3-difluoropropanone (II). The results are consistent with the existence of two conformations, “ cis ” and “ trans ”, for (I) and one conformation “cis-trans” for (II). Theoretical evaluations of conformer stabilities

  摘要 氟丙酮 (I) 和 1,3-二氟丙酮 (II) 的亚甲基弯曲模式分析（1400-1500 cm -1 区域）和偶极矩测定是在溶解状态（溶剂 CCl 4 ）下进行的。结果与存在两种构象“顺式”和“反式”（I）和一种构象“顺反式”用于（II）一致。通过 PCILO 方法和 Onsager 形式主义对构象异构体稳定性的理论评估与这些实验结果非常一致。
• Microwave Spectrum of Acetyl Cyanide
  作者：Lawrence C. Krisher、E. Bright Wilson

  DOI：10.1063/1.1730543

  日期：1959.10

  The microwave spectra of eight isotopic species of acetyl cyanide have been investigated in the region 8000 to 34 000 Mc. The hindered internal rotation of the methyl group splits some of the rotational lines into doublets. Analysis of these splittings for four isotopic species gives a barrier to internal rotation of 1270±30 cal/mole. From the rotational constants of CH3COCN, C13H3COCN, CH3COC13N, CH3CO18CN, CD3COCN, and CD3C13OCN the following structural parameters were determined: C–H1.086±0.005 A∠HCH108∘44′±30′C=O1.226±0.005∠CmethylCO124∘3′±1∘C≡N1.164±0.005∠CCC114∘59′±1∘Cmethyl–Ccarbonyl1.490±0.010∠CCN180∘ (assumed)Ccarbonyl–Ccyanide1.466±0.010.A study of CH2DCOCN and CHD2COCN shows that in its equilibrium configuration, the acetyl cyanide molecule has a methyl hydrogen opposite the oxygen atom. A dipole moment of 3.45D was obtained from Stark effect measurements.