chempirical

3,5-Dimethylbenzonitrile

C9H9NCAS 22445-42-7131.18 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C9H9N
Molar mass
131.18 g/mol
Exact mass
131.0735 Da
Melting point
42–43 °C
logP
2.18Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
22445-42-7
SMILES
Cc1cc(C)cc(C#N)c1
InChIKey
YFKRLZLGVDDKAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3

Weigh it out

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Names and synonyms

2 names
  • Benzonitrile, 3,5-dimethyl-
  • 1,3-Dimethyl-5-cyanobenzene

Work with 3,5-Dimethylbenzonitrile

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

5-Methylisophthalonitrile39718-07-589 % similar 3-Fluoro-5-methylbenzonitrile216976-30-668 % similar 3-Methylbenzonitrile620-22-460 % similar 5-Methyl-3-pyridinecarbonitrile42885-14-358 % similar 4-Methylbenzonitrile104-85-857 % similar 2,4,6-Trimethylbenzonitrile2571-52-052 % similar Mesitylene108-67-850 % similar 4′-Methyl[1,1′-biphenyl]-4-carbonitrile50670-50-350 % 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 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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