4-Fluorobenzeneacetonitrile

C₈H₆FNCAS 459-22-3135.14 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆FN
Molar mass: 135.14 g/mol
Exact mass: 135.0484 Da
Density: 1.139 g/mL (at 20 °C)
Boiling point: 122–123 °C (at 21 Torr)
logP: 1.89Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed96.1% of notifiers
H312 Harmful in contact with skin96.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled96.1% of notifiers
H335 May cause respiratory irritation88.2% of notifiers

Aggregated from 51 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

459-22-3

SMILES

N#CCc1ccc(F)cc1

InChIKey

JHQBLYITVCBGTO-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

Weigh it out

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

Names and synonyms

10 names

Benzeneacetonitrile, 4-fluoro-
Acetonitrile, (p-fluorophenyl)-
(p-Fluorophenyl)acetonitrile
p-Fluorobenzyl cyanide
4-Fluorobenzyl cyanide
4-Fluorophenylacetonitrile
p-Fluorobenzeneacetonitrile
p-Fluorobenzyl nitrile
NSC 60739
2-(4-Fluorophenyl)acetonitrile

Work with 4-Fluorobenzeneacetonitrile

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

1,4-Benzenediacetonitrile622-75-371 % similar 3,5-Difluorophenylacetonitrile122376-76-562 % similar 3-Fluorobenzeneacetonitrile501-00-861 % similar Benzyl cyanide140-29-458 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Fluoro-2-methylbenzonitrile147754-12-9 3-Fluoro-4-methylbenzonitrile170572-49-3 3-Fluoro-2-methylbenzonitrile185147-06-2 4-Fluoro-3-methylbenzonitrile185147-08-4 2-Fluoro-6-methylbenzonitrile198633-76-0 3-Fluoro-5-methylbenzonitrile216976-30-6 2-Fluorobenzeneacetonitrile326-62-5 4-Fluoroindole387-43-9

Elsewhere

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