3-Nitrophthalonitrile

C8H3N3O2CAS 51762-67-5173.13 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
142–143 °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 47 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
51762-67-5
SMILES
N#Cc1cccc([N+](=O)[O-])c1C#N
InChIKey
UZJZIZFCQFZDHP-UHFFFAOYSA-N
InChI
InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H

Weigh it out

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

Names and synonyms

7 names
  • 1,2-Benzenedicarbonitrile, 3-nitro-
  • 3-Nitro-1,2-benzenedicarbonitrile
  • 2,3-Dicyanonitrobenzene
  • 1,2-Dicyano-3-nitrobenzene
  • 3-Nitrophthalodinitrile
  • 3-Nitro-1,2-dicyanobenzene
  • 3-Nitro-o-benzene dinitrile

Work with 3-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

2,6-Dinitrobenzonitrile35213-00-480 % similar 2-Nitrobenzonitrile612-24-874 % similar 6-Chloro-2-nitrobenzonitrile6575-07-169 % similar 2-Methyl-6-nitrobenzonitrile1885-76-367 % similar 2,3-Dichloro-6-nitrobenzonitrile2112-22-356 % similar 3-Fluoro-2-nitrobenzonitrile1000339-52-554 % similar 5-Chloro-2-nitrobenzonitrile34662-31-254 % similar 4-Chloro-2-nitrobenzonitrile34662-32-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophthalonitrile31643-49-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook