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Home > Nitro Compounds > 15805-42-2
15805-42-2 | 1,3-Benzenediol, 2,4,6-trinitro-, barium salt (1:1)
CAS No: 15805-42-2 Catalog No: AG001PYE MDL No:
Product Description
Catalog Number:
AG001PYE
Chemical Name:
1,3-Benzenediol, 2,4,6-trinitro-, barium salt (1:1)
CAS Number:
15805-42-2
Molecular Formula:
C6H3BaN3O8
Molecular Weight:
382.4303
IUPAC Name:
barium(2+);2,4,6-trinitrobenzene-1,3-diolate
InChI:
InChI=1S/C6H3N3O8.Ba/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2
InChI Key:
ZACISHMWZUXBDS-UHFFFAOYSA-L
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O.[Ba]
EC Number:
239-904-7
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.882g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
380.414g/mol
Monoisotopic Mass:
380.882g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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