chempirical

Phthalonitrile

C8H4N2CAS 91-15-6128.13 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C8H4N2
Molar mass
128.13 g/mol
Exact mass
128.0374 Da
Density
1.24 g/mL
Melting point
138 °C
Boiling point
294 °C
logP
1.43Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
91-15-6
SMILES
N#Cc1ccccc1C#N
InChIKey
XQZYPMVTSDWCCE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H

Weigh it out

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

Names and synonyms

11 names
  • 1,2-Benzenedicarbonitrile
  • o-Dicyanobenzene
  • Phthalodinitrile
  • o-Benzenedinitrile
  • 1,2-Dicyanobenzene
  • o-Cyanobenzonitrile
  • o-Benzenedicarbonitrile
  • 1,2-Benzodinitrile
  • 1,2-Bis(cyano)benzene
  • NSC 17562
  • o-Benzodinitrile

Work with Phthalonitrile

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

2-Bromobenzonitrile2042-37-763 % similar 2-Aminobenzonitrile1885-29-660 % similar 2-Fluorobenzonitrile394-47-860 % similar 2-Iodobenzonitrile4387-36-460 % similar 2-Methylbenzonitrile529-19-160 % similar 2-Hydroxybenzonitrile611-20-160 % similar 2-Chlorobenzonitrile873-32-560 % similar 1-Naphthalenecarbonitrile86-53-357 % similar

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

Same formula

1,4-Dicyanobenzene623-26-7 Isophthalonitrile626-17-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia