dideuterio-pyruvonitrile | 108322-48-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: dideuterio-pyruvonitrile
• CAS: 108322-48-1
• 化学式: C₃H₃NO
• 分子量: 71.047
• InChiKey: QLDHWVVRQCGZLE-DICFDUPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  40.86
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  acetic-d₂ acid 在 copper(l) cyanide 、 三溴化磷 作用下， 生成 dideuterio-pyruvonitrile
  参考文献：
  名称：

  Microwave Spectrum of Acetyl Cyanide

  摘要：

  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.

  DOI：

  10.1063/1.1730543