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Home > Nitro Compounds > 73771-13-8
73771-13-8 | Phenol,2,4,6-trinitro-, sodium salt, hydrate (1:1:1)
CAS No: 73771-13-8 Catalog No: AG005BDD MDL No:
Product Description
Catalog Number:
AG005BDD
Chemical Name:
Phenol,2,4,6-trinitro-, sodium salt, hydrate (1:1:1)
CAS Number:
73771-13-8
Molecular Formula:
C6H4N3NaO8
Molecular Weight:
269.1010
IUPAC Name:
sodium;2,4,6-trinitrophenolate;hydrate
InChI:
InChI=1S/C6H3N3O7.Na.H2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;/h1-2,10H;;1H2/q;+1;/p-1
InChI Key:
QPLRMNSYVHRSDW-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])[O-].O.[Na+]
EC Number:
222-038-9
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.99g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.101g/mol
Monoisotopic Mass:
268.99g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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