2,4′-Dinitrodiphenylamine

C12H9N3O4CAS 612-36-2259.22 g/mol

Open in Covalent MOL file
ON+O−NHN+OO−
NitroSecondary amine

Properties

Molecular formula
C12H9N3O4
Molar mass
259.22 g/mol
Exact mass
259.0593 Da
Melting point
217 °C
logP
3.25Crippen estimate
Polar surface area
98.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
612-36-2
SMILES
O=[N+]([O-])c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChIKey
TXJIDOLTOGSNPD-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O4/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19/h1-8,13H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzenamine, 2-nitro-N-(4-nitrophenyl)-
  • Diphenylamine, 2,4′-dinitro-
  • 2-Nitro-N-(4-nitrophenyl)benzenamine
  • NSC 229367
  • 2-Nitro-N-(4-nitrophenyl)aniline

Work with 2,4′-Dinitrodiphenylamine

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitrodiphenylamine119-75-578 % similar N-(4-Chlorophenyl)-2-nitrobenzenamine23008-56-272 % similar HC Orange 154381-08-772 % similar N-(4-Methoxyphenyl)-2-nitrobenzenamine54381-13-467 % similar 4-Nitrodiphenylamine836-30-667 % similar Disperse yellow 1119-15-359 % similar (2-Nitrophenyl)hydrazine3034-19-357 % similar N-Methyl-2-nitrobenzenamine612-28-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(2,4-Dinitrophenyl)methyl]pyridine1151-97-9 Azo violet74-39-5 4-[(4-Nitrophenyl)azo]-1,2-benzenediol843-33-4 2,4-Dinitrodiphenylamine961-68-2

Elsewhere

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