2-Methylphenylacetonitrile

C₉H₉NCAS 22364-68-7131.18 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₉H₉N
Molar mass: 131.18 g/mol
Exact mass: 131.0735 Da
Melting point: 142–143 °C
Boiling point: 244 °C
logP: 2.06Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22364-68-7

SMILES

Cc1ccccc1CC#N

InChIKey

WMGVPDQNPUQRND-UHFFFAOYSA-N

InChI

InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

11 names

Benzeneacetonitrile, 2-methyl-
Acetonitrile, o-tolyl-
2-Methylbenzeneacetonitrile
o-Tolylacetonitrile
2-Methylbenzyl cyanide
o-Methylphenylacetonitrile
o-Methylbenzyl cyanide
o-Methylbenzyl nitrile
NSC 75859
2-(o-Tolyl)acetonitrile
2-(2-Methylphenyl)acetonitrile

Work with 2-Methylphenylacetonitrile

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

o-Phenylenediacetonitrile613-23-065 % similar 1,2-Benzenediacetonitrile613-73-065 % similar 2,5-Dimethylbenzeneacetonitrile16213-85-760 % similar 2-Iodophenylacetonitrile40400-15-557 % similar (2-Bromophenyl)acetonitrile19472-74-354 % similar 1-Ethyl-2-methylbenzene611-14-352 % similar (2-Chlorophenyl)acetonitrile2856-63-552 % similar Phenylglycine nitrile2973-50-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 (1-Isocyanoethyl)benzene17329-20-3 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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