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Home Nitros 3,4-dinitro-1H-pyrazole

3,4-dinitro-1H-pyrazole

CAS No.:
38858-92-3
Catalog Number:
AG00BXS0
Molecular Formula:
C3H2N4O4
Molecular Weight:
158.0724
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$448
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Product Description
Catalog Number:
AG00BXS0
Chemical Name:
3,4-dinitro-1H-pyrazole
CAS Number:
38858-92-3
Molecular Formula:
C3H2N4O4
Molecular Weight:
158.0724
MDL Number:
MFCD00159604
IUPAC Name:
4,5-dinitro-1H-pyrazole
InChI:
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-5-3(2)7(10)11/h1H,(H,4,5)
InChI Key:
VXMCBBMNFIAYQD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1n[nH]cc1[N+](=O)[O-]
Properties
Complexity:
183  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.008g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
158.073g/mol
Monoisotopic Mass:
158.008g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
Literature
Title Journal
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+. Journal of molecular modeling 20120501
Quantum chemical studies on the aminopolynitropyrazoles. Journal of molecular modeling 20111001
3,4-Dinitro-1H-pyrazole benzene 0.25-solvate. Acta crystallographica. Section E, Structure reports online 20110601
Properties