deuterio-acetyl fluoride | 814-69-7

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: deuterio-acetyl fluoride
• 英文别名: Deuterio-acetylfluorid
• CAS: 814-69-7
• 化学式: C₂H₃FO
• 分子量: 63.0357
• InChiKey: JUCMRTZQCZRJDC-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 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

• 作为产物：
  描述：

  Acetylchlorid-d(1) 在 三氟化锑 作用下， 生成 deuterio-acetyl fluoride
  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

文献信息

• Deuterium isotope effects on nuclear shielding. Directional effects and nonadditivity in acyl derivatives
  作者：Poul Erik. Hansen、Flemming M. Nicolaisen、Kjeld. Schaumburg

  DOI：10.1021/ja00264a011

  日期：1986.2

  Deuterium isotope effects on the /sup 19/F and /sup 13/C nuclear shielding have been investigated in acyl derivatives. A nonadditivity of the /sup 3/..delta..F(D) of acetyl fluoride has been experimentally established and related primarily to nonuniform rotamer distributions of the mono- and dideuterated isotopomers. The /sup 3/..delta..F(D)'s show furthermore a distinct orientational dependence. The

  已经在酰基衍生物中研究了氘同位素对 /sup 19/F 和 /sup 13/C 核屏蔽的影响。乙酰氟的 /sup 3/..delta..F(D) 的不可加性已通过实验确定，主要与单和双氘化同位素的非均匀旋转异构体分布有关。/sup 3/..delta..F(D)'s 还显示出明显的方向依赖性。所讨论的核处于反位的构型的同位素效应是正的，而那些核处于反位的构型的同位素效应是负的。在所有调查案例中，/sup 2/..delta..CO(D)'s 都是负的和相加的。观察到的同位素效应一般根据取代基和振动效应进行讨论。27 篇参考文献、2 幅图、2 表。