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4-Methylphthalonitrile

CAS No.:
63089-50-9
Catalog Number:
AG00EADE
Molecular Formula:
C9H6N2
Molecular Weight:
142.1573
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Product Description
Catalog Number:
AG00EADE
Chemical Name:
4-Methylphthalonitrile
CAS Number:
63089-50-9
Molecular Formula:
C9H6N2
Molecular Weight:
142.1573
MDL Number:
MFCD02093739
IUPAC Name:
4-methylbenzene-1,2-dicarbonitrile
InChI:
InChI=1S/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3
InChI Key:
MDXGRFMFORMPGT-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)ccc1C#N
Properties
Complexity:
226  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.053g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
142.161g/mol
Monoisotopic Mass:
142.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations. Journal of molecular modeling 20110101
Properties