3,5-Dimethylbenzeneacetonitrile

C₁₀H₁₁NCAS 39101-54-7145.20 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₀H₁₁N
Molar mass: 145.20 g/mol
Exact mass: 145.0891 Da
Melting point: 45 °C
Boiling point: 132 °C
logP: 2.37Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 6 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

39101-54-7

SMILES

Cc1cc(C)cc(CC#N)c1

InChIKey

LMUKNQSVBFEUKR-UHFFFAOYSA-N

InChI

InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 3,5-dimethyl-
Acetonitrile, (3,5-xylyl)-
(3,5-Dimethylphenyl)acetonitrile
3,5-Dimethylbenzyl cyanide
2-(3,5-Dimethylphenyl)acetonitrile
1-Cyanomethyl-3,5-dimethylbenzene

Work with 3,5-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(3-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-290 % similar (3-Methylphenyl)acetonitrile2947-60-667 % similar 4-Methylphenylacetonitrile2947-61-764 % similar 2,4,6-Trimethylphenylacetonitrile34688-71-659 % similar 1,4-Benzenediacetonitrile622-75-352 % similar 3,5-Dimethylbenzyl chloride2745-54-252 % similar 3,5-Difluorophenylacetonitrile122376-76-552 % similar 3,5-Dimethoxyphenylacetonitrile13388-75-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dimethylindole1196-79-8 2,5-Dimethylbenzeneacetonitrile16213-85-7 4-Ethynyl-N,N-dimethylaniline17573-94-3 Benzenebutanenitrile2046-18-6 7-Ethylindole22867-74-9 2,4,6-Trimethylbenzonitrile2571-52-0 4-Ethylphenylacetonitrile51632-28-1 α-Ethylbenzeneacetonitrile769-68-6

Elsewhere

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