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Home Nitriles 3-Oxobutanenitrile

3-Oxobutanenitrile

CAS No.:
2469-99-0
Catalog Number:
AG002P28
Molecular Formula:
C4H5NO
Molecular Weight:
83.0886
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$63
- +
5g
95%
In Stock USA
United States
$188
- +
10g
95%
In Stock USA
United States
$313
- +
25g
95%
In Stock USA
United States
$600
- +
Product Description
Catalog Number:
AG002P28
Chemical Name:
3-Oxobutanenitrile
CAS Number:
2469-99-0
Molecular Formula:
C4H5NO
Molecular Weight:
83.0886
MDL Number:
MFCD05861381
IUPAC Name:
3-oxobutanenitrile
InChI:
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
InChI Key:
OPXYNEYEDHAXOM-UHFFFAOYSA-N
SMILES:
CC(=O)CC#N
EC Number:
219-590-8
Properties
Complexity:
97.4  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
83.037g/mol
Formal Charge:
0
Heavy Atom Count:
6  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
83.09g/mol
Monoisotopic Mass:
83.037g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2  
Literature
Title Journal
The pyrolysis of isoxazole revisited: a new primary product and the pivotal role of the vinylnitrene. A low-temperature matrix isolation and computational study. Journal of the American Chemical Society 20111123
Synthesis of some novel pyrazolo[3,4-b]pyridine and pyrazolo[3,4-d]pyrimidine derivatives bearing 5,6-diphenyl-1,2,4-triazine moiety as potential antimicrobial agents. European journal of medicinal chemistry 20091101
First synthesis of 3-acetyl-2-aminothiophenes using the Gewald reaction. Molecules (Basel, Switzerland) 20060516
Properties