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Pyruvonitrile

CAS No.:
631-57-2
Catalog Number:
AG003U39
Molecular Formula:
C3H3NO
Molecular Weight:
69.0620
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Product Description
Catalog Number:
AG003U39
Chemical Name:
Pyruvonitrile
CAS Number:
631-57-2
Molecular Formula:
C3H3NO
Molecular Weight:
69.0620
MDL Number:
MFCD00001838
IUPAC Name:
acetyl cyanide
InChI:
InChI=1S/C3H3NO/c1-3(5)2-4/h1H3
InChI Key:
QLDHWVVRQCGZLE-UHFFFAOYSA-N
SMILES:
CC(=O)C#N
EC Number:
211-159-2
UNII:
ULO441649V
NSC Number:
91482
Properties
Complexity:
86.3  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
69.021g/mol
Formal Charge:
0
Heavy Atom Count:
5  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
69.063g/mol
Monoisotopic Mass:
69.021g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Literature
Title Journal
Gas-phase photodissociation of CH3COCN at 308 nm by time-resolved Fourier-transform infrared emission spectroscopy. The Journal of chemical physics 20120128
[4'-(3-Pyrid-yl)-2,2';6',2''-terpyridine]dithio-cyanato-copper(II). Acta crystallographica. Section E, Structure reports online 20100401
Lewis base-catalyzed three-component Strecker reaction on water. An efficient manifold for the direct alpha-cyanoamination of ketones and aldehydes. Chemical communications (Cambridge, England) 20091128
The catalytic acylcyanation of imines. Chemistry, an Asian journal 20080201
Multireference theoretical investigation on selectivity of the bond fissions in photodissociation of acetyl cyanide. The Journal of chemical physics 20071228
Anharmonic analysis of the vibrational spectra of some cyanides and related molecules of astrophysical importance. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20061101
Reaction path of UV photolysis of matrix isolated acetyl cyanide: formation and identification of ketenes, zwitterion, and keteneimine intermediates. The journal of physical chemistry. A 20051229
Dual Lewis acid-Lewis base activation in enantioselective cyanation of aldehydes using acetyl cyanide and cyanoformate as cyanide sources. Journal of the American Chemical Society 20050824
Properties