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Home > Nitro Compounds > 73334-00-6
73334-00-6 | Benzene, methylpentanitro-
CAS No: 73334-00-6 Catalog No: AG005ORO MDL No:
Product Description
Catalog Number:
AG005ORO
Chemical Name:
Benzene, methylpentanitro-
CAS Number:
73334-00-6
Molecular Formula:
C7H3N5O10
Molecular Weight:
317.1262
IUPAC Name:
1-methyl-2,3,4,5,6-pentanitrobenzene
InChI:
InChI=1S/C7H3N5O10/c1-2-3(8(13)14)5(10(17)18)7(12(21)22)6(11(19)20)4(2)9(15)16/h1H3
InChI Key:
JMUOJQGOPLEWJO-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c([N+](=O)[O-])c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.988g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.126g/mol
Monoisotopic Mass:
316.988g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
229A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes. | Journal of hazardous materials 20100515 |
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