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Home > Nitro Compounds > 71516-35-3
71516-35-3 | 2-METHYL-3-NITROBENZONITRILE
CAS No: 71516-35-3 Catalog No: AG00FD7U MDL No:MFCD09025714
Product Description
Catalog Number:
AG00FD7U
Chemical Name:
2-METHYL-3-NITROBENZONITRILE
CAS Number:
71516-35-3
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD09025714
IUPAC Name:
2-methyl-3-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,1H3
InChI Key:
FTFQRHBFTRLIND-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1C)[N+](=O)[O-]
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| 2-Methyl-3-nitro-benzonitrile. | Acta crystallographica. Section E, Structure reports online 20081201 |
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