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79886-22-9

79886-22-9 | 2,4,6-trinitrophenol- 3-aminopropan-1-ol(1:1)

CAS No: 79886-22-9 Catalog No: AG00551I MDL No:

Product Description

Catalog Number:
AG00551I
Chemical Name:
2,4,6-trinitrophenol- 3-aminopropan-1-ol(1:1)
CAS Number:
79886-22-9
Molecular Formula:
C9H12N4O8
Molecular Weight:
304.2136
IUPAC Name:
3-aminopropan-1-ol;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.C3H9NO/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;4-2-1-3-5/h1-2,10H;5H,1-4H2
InChI Key:
QAUXAOPDUUYBSC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NCCCO
NSC Number:
126469

Properties

Complexity:
308  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.066g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
304.215g/mol
Monoisotopic Mass:
304.066g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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