Nitriles are found in many useful compounds. Nitrile rubber is also widely used as automotive and other seals since it is resistant to fuels and oils. Organic compounds containing multiple nitrile groups are known as cyanocarbons. 105-34-0, formula is C4H5NO2, Name is Methyl 2-cyanoacetate. Nitriles are found in many useful compounds. One of the most common occurrences of nitriles is in Nitrile rubber. Related Products of 105-34-0.
Gregory, Carolyn;Silva, Weslley G. D. P.;van Wijngaarden, Jennifer research published 《 Rotational spectrum and quantum chemical calculations of methyl cyanoacetate: A compound of potential astrochemical interest》, the research content is summarized as follows. The rotational spectrum of Me cyanoacetate (H3CO(CO)CH2CN) was investigated for the first time using Fourier transform microwave spectroscopy in the 6-19 GHz range. The observed spectral pattern is that of a single, dominant conformer and reveals both 14N quadrupole hyperfine structure and characteristic A/E splittings due to the Me internal rotor. The rotational constants determined from anal. of the complex spectral pattern confirm that the observed spectrum is that of the lowest energy conformer of Me cyanoacetate predicted at the B3LYP-D3(BJ) and MP2 levels of theory using the aug-cc-pVTZ basis set. This global min. corresponds to a geometry which orients the C-O-C=O and C-C-C=O dihedral angles in syn and near anti arrangements, resp. and is governed by a balance of stabilizing orbital interactions and destabilizing steric effects identified using non-covalent interaction and natural bond orbital analyses.
Related Products of 105-34-0, Methyl cyanoacetate is an alkyl cyanoacetate ester.
Methyl cyanoacetate is the intermediate product in pharmaceutical organic synthesis as well as in the synthesis of some biologically active compounds used in agriculture. It undergoes calcite or fluorite catalyzed Knövenagel condensation with aromatic aldehydes, giving the corresponding arylidenemalononitriles and (E)-α -cyanocinnamic esters.
Methyl Cyanoacetate is often used as a nucleophile in the electrochemical oxidation of catechols. Methyl Cyanoacetate is also a reagent in the synthesis of Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate (M287290); a compound used in the synthesis of DPP-IV inhibitors for treating type 2 diabetes., 105-34-0.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts