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Home Nitriles 3-Chlorobenzoylacetonitrile

3-Chlorobenzoylacetonitrile

CAS No.:
21667-62-9
Catalog Number:
AG00702X
Molecular Formula:
C9H6ClNO
Molecular Weight:
179.6030
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%forsynthesis
In Stock USA
United States
$35
- +
5g
95%forsynthesis
In Stock USA
United States
$54
- +
Product Description
Catalog Number:
AG00702X
Chemical Name:
3-Chlorobenzoylacetonitrile
CAS Number:
21667-62-9
Molecular Formula:
C9H6ClNO
Molecular Weight:
179.6030
MDL Number:
MFCD00067891
IUPAC Name:
3-(3-chlorophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChI Key:
IUDFNNHFARLIPF-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1cccc(c1)Cl
NSC Number:
31892
Properties
Complexity:
218  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.014g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.603g/mol
Monoisotopic Mass:
179.014g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Literature
Title Journal
De novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants. Journal of medicinal chemistry 20070517
Properties