(3-Methylphenyl)acetonitrile

C₉H₉NCAS 2947-60-6131.18 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₉H₉N
Molar mass: 131.18 g/mol
Exact mass: 131.0735 Da
Boiling point: 248 °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 swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled97.8% 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

2947-60-6

SMILES

Cc1cccc(CC#N)c1

InChIKey

WOJADIOTNFDWNQ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

10 names

NSC 20695
Benzeneacetonitrile, 3-methyl-
Acetonitrile, m-tolyl-
3-Methylbenzeneacetonitrile
m-Methylbenzyl cyanide
m-Methylphenylacetonitrile
3-Methylbenzyl cyanide
m-Tolylacetonitrile
2-(m-Tolyl)acetonitrile
2-(3-Methylphenyl)acetonitrile

Work with (3-Methylphenyl)acetonitrile

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

1,3-Benzenediacetonitrile626-22-269 % similar (3-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-267 % similar 3,5-Dimethylbenzeneacetonitrile39101-54-767 % similar Benzyl cyanide140-29-462 % similar 4-Methylphenylacetonitrile2947-61-759 % similar 3-Chlorobenzeneacetonitrile1529-41-558 % similar 3-Fluorobenzeneacetonitrile501-00-858 % similar (3-Phenoxyphenyl)acetonitrile51632-29-258 % 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 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3

Elsewhere

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