dideuterio-acetonitrile | 26456-54-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: dideuterio-acetonitrile
• 英文别名: Dideuterio-acetonitril；Di-deutero-acetonitril；Dideuteromethylcyanid；Dideuteroacetonitril；d2-Methylcyanid；Acetonitril-d2；2,2-Dideuterioacetonitrile
• CAS: 26456-54-2
• 化学式: C₂H₃N
• 分子量: 43.0366
• InChiKey: WEVYAHXRMPXWCK-DICFDUPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  二苯基硫氢硫化磷 、 dideuterio-acetonitrile 以94%的产率得到
  参考文献：
  名称：

  ANTHONI, U.;NIELSEN, P. H., J. LABELLED COMPOUNDS AND RADIOPHARM., 1984, 21, N 4, 375-380

  摘要：

  DOI：
• 作为产物：
  描述：

  Dideuteromethylisocyanid 生成 dideuterio-acetonitrile
  参考文献：
  名称：

  Rotational effects on the overtone-induced isomerization rate for CHD2NC .fwdarw. CHD2CN

  摘要：

  CHD2NC reactant was prepared in a few rotational states, with approximately 1.7 kcal/mol of excess vibrational energy above the barrier to isomerization, by excitation of well-resolved (DELTA-K)Q bandheads of the 5-0 C-H overtone spectrum. Experiments were performed in a static gas cell using IR absorption to monitor the progress of the reaction and a Stern-Volmer analysis to determine the rate constants. The isomerization rate constants were found to decrease significantly as the K quantum number of the excited reactants increased. Rice-Ramsperger-Kassel-Marcus calculations including angular momentum effects have been used in an attempt to simulate the observed isomerization rate constants over the small energy range of this study. Calculations using either conservation or nonconservation of the K quantum number cannot qualitatively reproduce the observed decrease in rate constant with increasing K. We are unable to establish the origin of this discrepancy.

  DOI：

  10.1021/j100185a027

文献信息

• Palladium-Catalyzed Arylation of Ketones and Acetonitrile with <i>Ortho</i> Alkylation of Aryl Rings: De Novo Synthesis of Tetralines and Benzocycloheptenes
  作者：Chuanhu Lei、Jiajia Cao、Jianrong (Steve) Zhou

  DOI：10.1021/acs.orglett.6b03130

  日期：2016.12.2

  Palladium-catalyzed α-arylation reactions of ketones with simultaneous ortho alkylation offer 1,2,3-substituted arenes. The reactions of 1,ω-dihaloalkanes also allow facile construction of medicinally important tetralines and benzocycloheptenes.

  钯催化的酮的α-芳基化反应同时进行正烷基化可提供1,2,3-取代的芳烃。1，ω-二卤代烷烃的反应还可以轻松构建具有医学重要性的四氢萘和苯并环庚烯。
• ORGANIC DEUTERIUM COMPOUNDS: XVI. SYNTHESIS OF α-DEUTERATED ALKYL NITRILES
  作者：L. C. Leitch

  DOI：10.1139/v57-050

  日期：1957.4.1

  A method of preparing α-deuterated alkyl nitriles by a base-catalyzed exchange with deuterium oxide is described. The products are convenient starting materials for the preparation of α-deuterated acids and alkyl bromides.

  描述了一种通过碱催化与氧化氘交换来制备α-氘代烷基腈的方法。这些产品是制备α-氘代酸和烷基溴化物的方便起始物质。
• On the exchange of cyanide with acetonitrile. A test of theoretical calculations
  作者：D. Fārcasiu、G. Marino、K.D. Rose、G.A. Digenis、M. Jay

  DOI：10.1016/s0040-4020(01)91795-8

  日期：1984.1

  predicted formation of an adduct between cyanide and anhydrous acetonitrile was tested experimentally; no evidence for such a complex was found. The previously reported radioactivity loss in the reactions of cyanide - 14C in acetonitrile solutions was possibly due to protonation and loss of hydrogen cyanide, since no exchange between cyanide and acetonitrile was evidenced within the sensitivity limits

  -实验测试了理论上预测的氰化物与无水乙腈之间加合物的形成；没有发现如此复杂的证据。先前报道的在乙腈溶液中氰化物-14 C反应中的放射性损失可能是由于质子化和氰化氢的损失，因为未证明在13 C标记的灵敏度范围内氰化物和乙腈之间发生了交换。18冠-6醚存在下的氰化钾和碳酸盐催化乙腈和三氘代乙腈之间的H / D交换。
• Encaging the Verkade’s Superbases: Thermodynamic and Kinetic Consequences
  作者：Pascal Dimitrov Raytchev、Alexandre Martinez、Heinz Gornitzka、Jean-Pierre Dutasta

  DOI：10.1021/ja1110333

  日期：2011.2.23

  Proazaphosphatranes, also known as Verkade's superbases, are nonionic species, which exhibit catalytic properties for a wide range of reactions. The properly designed host molecule 3 and its protonated counterpart [3 center dot H]Cl-+(-) were synthesized to study how confinement can modify the stability and the reactivity of a Verkade's superbase. The results show that the encapsulation does not alter the strong basicity of the proazaphosphatrane, but dramatically decreases the rate of proton transfer.
• The microwave spectra of some partially deuterated methyl derivatives. Part 1.—Methyl cyanide and methyl acetylene
  作者：L. F. Thomas、E. I. Sherrard、J. Sheridan

  DOI：10.1039/tf9555100619

  日期：——