chempirical

4-Cyanobenzaldehyde

C8H5NOCAS 105-07-7131.13 g/mol

Open in Covalent MOL file
NO
AldehydeNitrile

Properties

Molecular formula
C8H5NO
Molar mass
131.13 g/mol
Exact mass
131.0371 Da
Melting point
100.5 °C
Boiling point
133 °C (at 12 Torr)
logP
1.37Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
105-07-7
SMILES
N#Cc1ccc(C=O)cc1
InChIKey
WZWIQYMTQZCSKI-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H

Weigh it out

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

Names and synonyms

8 names
  • Benzonitrile, 4-formyl-
  • Terephthalaldehydonitrile
  • Benzaldehyde, p-cyano-
  • 4-Formylbenzonitrile
  • p-Cyanobenzaldehyde
  • p-Formylbenzonitrile
  • p-Cyanobenzenecarboxaldehyde
  • NSC 5091

Work with 4-Cyanobenzaldehyde

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

4,4′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile]13001-40-663 % similar 1,4-Dicyanobenzene623-26-757 % similar 1,4-Benzenedicarboxaldehyde623-27-857 % similar Benzaldehyde100-52-750 % similar 3-Fluoro-5-formylbenzonitrile1003708-42-650 % similar [1,1′-Biphenyl]-4,4′-dicarbonitrile1591-30-650 % similar [1,1′-Biphenyl]-4,4′-dicarboxaldehyde66-98-850 % similar 2-Fluoro-4-formylbenzonitrile101048-76-448 % similar

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

Same formula

3-Cyanobenzaldehyde24964-64-5 Benzoyl cyanide613-90-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook