Home Nitriles Benzoylacetonitrile

Benzoylacetonitrile

CAS No.:
614-16-4
Catalog Number:
AG00IAUV
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$13
- +
5g
98%
In Stock USA
United States
$14
- +
25g
98%
In Stock USA
United States
$54
- +
100g
98%
In Stock USA
United States
$188
- +
Product Description
Catalog Number:
AG00IAUV
Chemical Name:
Benzoylacetonitrile
CAS Number:
614-16-4
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD00001942
IUPAC Name:
3-oxo-3-phenylpropanenitrile
InChI:
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChI Key:
ZJRCIQAMTAINCB-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccccc1
EC Number:
210-369-1
UNII:
AFI9JB57H3
NSC Number:
4713
Properties
Complexity:
183  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.053g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.161g/mol
Monoisotopic Mass:
145.053g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
Literature
Title Journal
Rhodium-catalyzed cascade oxidative annulation leading to substituted naphtho[1,8-bc]pyrans by sequential cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H bonds. Journal of the American Chemical Society 20121003
Synthesis of benzoylacetonitriles from Pd-catalyzed carbonylation of aryl iodides and trimethylsilylacetonitrile. Organic letters 20120217
Highly regio- and stereoselective Diels-Alder cycloadditions via two-step and multicomponent reactions promoted by infrared irradiation under solvent-free conditions. International journal of molecular sciences 20120101
Synthesis of Diarylpyrazoles Containing a Phenylsulphone or Carbonitrile Moiety and their Chalcones as Possible Anti-Inflammatory Agents. Scientia pharmaceutica 20110101
2,6-Diphenyl-4-(2-thien-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile. Acta crystallographica. Section E, Structure reports online 20090901
1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine. Acta crystallographica. Section E, Structure reports online 20090501
Synthesis and antimicrobial activity of some new pyrazole, fused pyrazolo[3,4-d]-pyrimidine and pyrazolo[4,3-e][1,2,4]-triazolo[1,5-c]pyrimidine derivatives. Molecules (Basel, Switzerland) 20080729
Synthesis and antibacterial activity of some new 1-heteroaryl-5-amino-3H/methyl-4-phenylpyrazoles. Bioorganic & medicinal chemistry 20060315
Properties