3-Fluorobenzeneacetonitrile

C₈H₆FNCAS 501-00-8135.14 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
Boiling point: 124–126 °C (at 10 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 swallowed95.9% of notifiers
H312 Harmful in contact with skin95.9% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation98% of notifiers
H332 Harmful if inhaled95.9% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 49 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

501-00-8

SMILES

N#CCc1cccc(F)c1

InChIKey

DEJPYROXSVVWIE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

Benzeneacetonitrile, 3-fluoro-
Acetonitrile, (m-fluorophenyl)-
3-Fluorobenzyl cyanide
(m-Fluorophenyl)acetonitrile
(3-Fluorophenyl)acetonitrile
m-Fluorobenzyl cyanide
m-Fluorobenzyl nitrile
NSC 88318
2-(3-Fluorophenyl)acetonitrile

Work with 3-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

1,3-Benzenediacetonitrile626-22-272 % similar 3,5-Difluorophenylacetonitrile122376-76-567 % similar 4-Fluorobenzeneacetonitrile459-22-361 % similar 3-Chlorobenzeneacetonitrile1529-41-560 % similar 3-Chloro-5-fluorophenylacetonitrile493038-93-059 % similar 3-Iodophenylacetonitrile130723-54-558 % similar (3-Methylphenyl)acetonitrile2947-60-658 % similar (3-Bromophenyl)acetonitrile31938-07-558 % 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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