2,5-Dimethylbenzonitrile

C9H9NCAS 13730-09-1131.18 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
−3–6 °C
Boiling point
104–105 °C (at 18 Torr)
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
13730-09-1
SMILES
Cc1ccc(C)c(C#N)c1
InChIKey
OZOQTENKIVKILK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3

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Names and synonyms

1 names
  • Benzonitrile, 2,5-dimethyl-

Work with 2,5-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

4-Methylphthalonitrile63089-50-972 % similar 5-Bromo-2-methylbenzonitrile156001-51-362 % similar 2-Bromo-5-methylbenzonitrile42872-83-362 % similar 5-Amino-2-methylbenzonitrile50670-64-962 % similar 5-Chloro-2-methylbenzonitrile50712-70-462 % similar 2-Amino-5-methylbenzonitrile5925-93-962 % similar 2-Fluoro-5-methylbenzonitrile64113-84-462 % similar 5-Fluoro-2-methylbenzonitrile77532-79-762 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-Ethylbenzonitrile25309-65-3

Elsewhere

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