2,4-Dimethylbenzonitrile

C₉H₉NCAS 21789-36-6131.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉N
Molar mass: 131.18 g/mol
Exact mass: 131.0735 Da
Melting point: 24–25 °C
Boiling point: 112 °C (at 21 Torr)
logP: 2.18Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage95.2% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

21789-36-6

SMILES

Cc1ccc(C#N)c(C)c1

InChIKey

QLZDTHTXOUOSCV-UHFFFAOYSA-N

InChI

InChI=1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3

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

Names and synonyms

2 names

Benzonitrile, 2,4-dimethyl-
1-Cyano-2,4-dimethylbenzene

Work with 2,4-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-Methylphthalonitrile63089-50-969 % similar 4-Fluoro-2-methylbenzonitrile147754-12-960 % similar 2-Amino-4-methylbenzonitrile26830-96-660 % similar 2-Bromo-4-methylbenzonitrile42872-73-160 % similar 4-Chloro-2-methylbenzonitrile50712-68-060 % similar 4-Bromo-2-methylbenzonitrile67832-11-560 % similar 2-Fluoro-4-methylbenzonitrile85070-67-360 % similar 2-Methylbenzonitrile529-19-156 % 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-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3 4-Ethylbenzonitrile25309-65-3

Elsewhere

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