chempirical

2-Methylbenzonitrile

C8H7NCAS 529-19-1117.15 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
0.9955 g/mL (at 20 °C)
Melting point
−13.5 °C
Boiling point
205 °C
Flash point
84.4 °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

Warning
Irritant (GHS07)

Aggregated from 149 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P501

Identifiers

CAS number
529-19-1
SMILES
Cc1ccccc1C#N
InChIKey
NWPNXBQSRGKSJB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

Weigh it out

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

Names and synonyms

12 names
  • Benzonitrile, 2-methyl-
  • o-Tolunitrile
  • 2-Methylbenzenecarbonitrile
  • o-Methylbenzonitrile
  • o-Cyanotoluene
  • 2-Cyanotoluene
  • o-Toluenecarbonitrile
  • 2-Tolunitrile
  • 1-Cyano-2-methylbenzene
  • 2-Tolyl cyanide
  • o-Tolyl cyanide
  • NSC 66549

Reactions

Work with 2-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

2,3-Dimethylbenzonitrile5724-56-168 % similar Phthalonitrile91-15-660 % similar 2,6-Dimethylbenzonitrile6575-13-958 % similar 2,5-Dimethylbenzonitrile13730-09-158 % similar 2,4-Dimethylbenzonitrile21789-36-656 % similar 4-Methyl-3-pyridinecarbonitrile5444-01-954 % similar 2-Iodobenzonitrile4387-36-452 % similar 4-Fluoro-2-methylbenzonitrile147754-12-952 % similar

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

Same formula

4-Methylbenzonitrile104-85-8 Indole120-72-9 Benzyl cyanide140-29-4 4-Ethynylaniline14235-81-5 3-Ethynylaniline54060-30-9 3-Methylbenzonitrile620-22-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook