4-Nitrophthalonitrile

C8H3N3O2CAS 31643-49-9173.13 g/mol

Open in Covalent MOL file
NN+OO−N
NitrileNitro

Properties

Molecular formula
C8H3N3O2
Molar mass
173.13 g/mol
Exact mass
173.0225 Da
Melting point
142 °C
logP
1.34Crippen estimate
Polar surface area
90.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
31643-49-9
SMILES
N#Cc1ccc([N+](=O)[O-])cc1C#N
InChIKey
NTZMSBAAHBICLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H

Weigh it out

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

Names and synonyms

10 names
  • 1,2-Benzenedicarbonitrile, 4-nitro-
  • Phthalonitrile, 4-nitro-
  • 4-Nitro-1,2-benzenedicarbonitrile
  • 3,4-Dicyanonitrobenzene
  • 1,2-Dicyano-4-nitrobenzene
  • 4-Nitro-1,2-dicyanobenzene
  • 4-Nitro-o-benzenedinitrile
  • NSC 123374
  • 4-Nitro-1,2-phthalonitrile
  • 3,4-Dicyano-1-nitrobenzene

Work with 4-Nitrophthalonitrile

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-Bromo-5-nitrobenzonitrile134604-07-271 % similar 2-Chloro-5-nitrobenzonitrile16588-02-671 % similar 2-Fluoro-5-nitrobenzonitrile17417-09-371 % similar 2-Cyano-4-nitroaniline17420-30-371 % similar 2-Chloro-4-nitrobenzonitrile28163-00-071 % similar 2-Fluoro-4-nitrobenzonitrile34667-88-471 % similar 2-Hydroxy-4-nitrobenzonitrile39835-14-871 % similar 2-Methyl-5-nitrobenzonitrile939-83-371 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrophthalonitrile51762-67-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook