chempirical

4-Methylbenzonitrile

C8H7NCAS 104-85-8117.15 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C8H7N
Molar mass
117.15 g/mol
Exact mass
117.0578 Da
Density
0.9805 g/mL (at 30 °C)
Melting point
29.5 °C
Boiling point
217 °C
Flash point
85 °C
Water solubility
< 1 g/L (17.2 °C)
logP
1.87Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 207 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number
104-85-8
SMILES
Cc1ccc(C#N)cc1
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3

Weigh it out

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

Names and synonyms

15 names · show all
  • Benzonitrile, 4-methyl-
  • p-Tolunitrile
  • p-Methylbenzonitrile
  • p-Tolylnitrile
  • p-Cyanotoluene
  • p-Toluenenitrile
  • 4-Cyanotoluene
  • 4-Methylcyanobenzene
  • 1-Cyano-4-methylbenzene
  • p-Tolyl cyanide
  • 4-Toluenitrile
  • 4-Methylphenyl cyanide
  • 4-Tolyl cyanide
  • NSC 70985
  • 4-Methylphenylnitrile

Work with 4-Methylbenzonitrile

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

4′-Methyl[1,1′-biphenyl]-4-carbonitrile50670-50-386 % similar 1,4-Dicyanobenzene623-26-767 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-657 % similar 3,5-Dimethylbenzonitrile22445-42-757 % similar 5-Methylisophthalonitrile39718-07-557 % similar Benzonitrile100-47-052 % similar 4,4'-(1-Methylene) bis-benzonitrile10466-37-250 % similar P-Xylene106-42-350 % similar

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

Same formula

Indole120-72-9 Benzyl cyanide140-29-4 4-Ethynylaniline14235-81-5 2-Methylbenzonitrile529-19-1 3-Ethynylaniline54060-30-9 3-Methylbenzonitrile620-22-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook