3-(3-Fluorophenyl)-3-oxopropanenitrile

C₉H₆FNOCAS 21667-61-8163.15 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitrile

Properties

Molecular formula: C₉H₆FNO
Molar mass: 163.15 g/mol
Exact mass: 163.0433 Da
logP: 1.92Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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

21667-61-8

SMILES

C1=CC(=CC(=C1)F)C(=O)CC#N

InChIKey

UNGFCWRGMBVFAS-UHFFFAOYSA-N

InChI

InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

Weigh it out

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

Names and synonyms

1 names

3-Fluorobenzoylacetonitrile

Work with 3-(3-Fluorophenyl)-3-oxopropanenitrile

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

3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-967 % similar 3-Bromobenzoylacetonitrile70591-86-567 % similar Benzoylacetonitrile614-16-466 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-564 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar 3-Fluorophenacyl bromide53631-18-858 % similar 3,4-Dichlorobenzoylacetonitrile4640-68-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(4-Fluorophenyl)oxazole128101-19-9 5-Fluoro-1H-indole-3-carbaldehyde2338-71-8 6-Fluoroindole-3-carboxaldehyde2795-41-7 3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-1 5-Fluoro-8-quinolinol387-97-3 6-Fluoroquinolin-4-ol391-78-6 4-Fluoro-β-oxobenzenepropanenitrile4640-67-9 8-Fluoro-4-hydroxyquinoline63010-71-9

Elsewhere

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