chempirical

4-Nitro-1,2-phenylenediamine

C6H7N3O2CAS 99-56-9153.14 g/mol

Open in Covalent MOL file
H2NN+OO−H2N
NitroPrimary amine

Properties

Molecular formula
C6H7N3O2
Molar mass
153.14 g/mol
Exact mass
153.0538 Da
Melting point
199–200 °C
pKa
2.61 (conjugate acid)
Water solubility
< 1 g/L (20.5 °C)
logP
0.76Crippen estimate
Polar surface area
95.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 86 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
99-56-9
SMILES
Nc1ccc([N+](=O)[O-])cc1N
InChIKey
RAUWPNXIALNKQM-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

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Names and synonyms

15 names · show all
  • 1,2-Benzenediamine, 4-nitro-
  • o-Phenylenediamine, 4-nitro-
  • 4-Nitro-1,2-benzenediamine
  • C.I. 76020
  • 4-Nitro-1,2-diaminobenzene
  • 4-Nitro-o-phenylenediamine
  • p-Nitro-o-phenylenediamine
  • 1,2-Diamino-4-nitrobenzene
  • 3,4-Diaminonitrobenzene
  • 2-Amino-4-nitroaniline
  • 4-Nitro-2-aminoaniline
  • 2-Amino-5-nitroaniline
  • NSC 5378
  • (2-Amino-4-nitrophenyl)amine
  • Ancamine 2730

Reactions

Work with 4-Nitro-1,2-phenylenediamine

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-Amino-5-nitrophenol121-88-070 % similar 2-Bromo-5-nitroaniline10403-47-168 % similar 2-Chloro-4-nitroaniline121-87-968 % similar 2-Bromo-4-nitrobenzenamine13296-94-168 % similar 2-Fluoro-4-nitrobenzenamine369-35-768 % similar 2-Fluoro-5-nitrobenzenamine369-36-868 % similar 2-Chloro-5-nitroaniline6283-25-668 % similar 2-Amino-5-nitrotoluene99-52-568 % similar

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

Same formula

(4-Nitrophenyl)hydrazine100-16-3 1-Hydroxy-1H-benzotriazole hydrate (1:?)123333-53-9 6-Hydrazinonicotinic acid133081-24-0 5-Aminopyrazine-2-carboxylic acid methyl ester13924-94-2 2-Amino-3-(methoxycarbonyl)pyrazine16298-03-6 6-Methyl-5-nitro-2-pyridinamine22280-62-2 (2-Nitrophenyl)hydrazine3034-19-3 3-Nitro-1,2-phenylenediamine3694-52-8

Elsewhere

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