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C6H6N4O7CAS 131-74-8246.13 g/mol

Open in Covalent MOL file
NH3ON+O−N+OO−OHN+OO−
NitroPhenol

Properties

Molecular formula
C6H6N4O7
Molar mass
246.13 g/mol
Exact mass
246.0236 Da
Density
1.72 g/mL
Melting point
277–282 °C (decomposes)
Boiling point
423 °C
logP
1.28Crippen estimate
Polar surface area
184.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
3

Identifiers

CAS number
131-74-8
SMILES
N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey
PADMMUFPGNGRGI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3

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Names and synonyms

7 names
  • Phenol, 2,4,6-trinitro-, ammonium salt (1:1)
  • Obeline picrate
  • Picric acid, ammonium salt
  • Phenol, 2,4,6-trinitro-, ammonium salt
  • Ammonium picrate
  • Picratol
  • Explosive D

Work with Dunnite

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Picric acid88-89-188 % similar Dnoc-ammonium2980-64-576 % similar 2-Chloro-4,6-dinitrophenol946-31-669 % similar 2-Methyl-4,6-dinitrophenol534-52-167 % similar Picramic acid96-91-367 % similar 3,5-Dinitrosalicylaldehyde2460-59-565 % similar Dinoterb1420-07-161 % similar 3,5-Dinitrosalicylic acid609-99-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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