2,5-Dimethylbenzeneacetonitrile

C₁₀H₁₁NCAS 16213-85-7145.21 g/mol

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Properties

Molecular formula: C₁₀H₁₁N
Molar mass: 145.21 g/mol
Exact mass: 145.0891 Da
Boiling point: 88–90 °C (at 1.7 Torr)
logP: 2.37Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled12.5% of notifiers
H301 Toxic if swallowed37.5% of notifiers
H302 Harmful if swallowed50% of notifiers
H311 Toxic in contact with skin37.5% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H331 Toxic if inhaled37.5% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16213-85-7

SMILES

Cc1ccc(C)c(CC#N)c1

InChIKey

HCELORQTHSKCQL-UHFFFAOYSA-N

InChI

InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 2,5-dimethyl-
Acetonitrile, (2,5-xylyl)-
2,5-Dimethylphenylacetonitrile
2,5-Dimethylbenzyl cyanide
NSC 85352
2-(2,5-Dimethylphenyl)acetonitrile

Work with 2,5-Dimethylbenzeneacetonitrile

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

2-Methylphenylacetonitrile22364-68-760 % similar 2,5-Dimethylbenzyl chloride824-45-355 % similar 2,4,6-Trimethylphenylacetonitrile34688-71-653 % similar 2,5-Dimethylbenzyl alcohol53957-33-853 % similar 2,5-Dimethylbenzenemethanamine93-48-153 % similar 4-Methylphenylacetonitrile2947-61-752 % similar 2,5-Dimethylbenzonitrile13730-09-150 % similar (3-Methylphenyl)acetonitrile2947-60-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylindole1196-79-8 4-Ethynyl-N,N-dimethylaniline17573-94-3 Benzenebutanenitrile2046-18-6 7-Ethylindole22867-74-9 2,4,6-Trimethylbenzonitrile2571-52-0 3,5-Dimethylbenzeneacetonitrile39101-54-7 4-Ethylphenylacetonitrile51632-28-1 α-Ethylbenzeneacetonitrile769-68-6

Elsewhere

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