Home Nitriles Benzonitrile, 2-ethyl-4-nitro-

Benzonitrile, 2-ethyl-4-nitro-

CAS No.:
1312008-58-4
Catalog Number:
AG000VP7
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
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Product Description
Catalog Number:
AG000VP7
Chemical Name:
Benzonitrile, 2-ethyl-4-nitro-
CAS Number:
1312008-58-4
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD22493402
IUPAC Name:
2-ethyl-4-nitrobenzonitrile
InChI:
InChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3
InChI Key:
QPCCFSXLLQTEDD-UHFFFAOYSA-N
SMILES:
CCc1cc(ccc1C#N)[N+](=O)[O-]
Properties
Complexity:
238  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Properties