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16639-72-8 | 1-Propanamine, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 16639-72-8 Catalog No: AG001WP4 MDL No:
Product Description
Catalog Number:
AG001WP4
Chemical Name:
1-Propanamine, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
16639-72-8
Molecular Formula:
C9H12N4O7
Molecular Weight:
288.2142
IUPAC Name:
propan-1-amine;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.C3H9N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-2-3-4/h1-2,10H;2-4H2,1H3
InChI Key:
SEKGFICAVRZTGQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CCCN
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.071g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.216g/mol
Monoisotopic Mass:
288.071g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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