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20099-53-0 | Benzonitrile, 4-(2-oxoacetyl)-
CAS No: 20099-53-0 Catalog No: AG002D47 MDL No:MFCD03411520
Product Description
Catalog Number:
AG002D47
Chemical Name:
Benzonitrile, 4-(2-oxoacetyl)-
CAS Number:
20099-53-0
Molecular Formula:
C9H5NO2
Molecular Weight:
159.1415
MDL Number:
MFCD03411520
IUPAC Name:
4-oxaldehydoylbenzonitrile
InChI:
InChI=1S/C9H5NO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,6H
InChI Key:
YFRPJYGYHJNAKA-UHFFFAOYSA-N
SMILES:
O=CC(=O)c1ccc(cc1)C#N
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.032g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.144g/mol
Monoisotopic Mass:
159.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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