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1818-22-0 | Benzene, 1-nitro-2-(nitromethyl)-
CAS No: 1818-22-0 Catalog No: AG00234F MDL No:
Product Description
Catalog Number:
AG00234F
Chemical Name:
Benzene, 1-nitro-2-(nitromethyl)-
CAS Number:
1818-22-0
Molecular Formula:
C7H6N2O4
Molecular Weight:
182.1335
IUPAC Name:
1-nitro-2-(nitromethyl)benzene
InChI:
InChI=1S/C7H6N2O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2
InChI Key:
NEHUISRZCDWUFA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)Cc1ccccc1[N+](=O)[O-]
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.033g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.135g/mol
Monoisotopic Mass:
182.033g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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