4-Fluorochalcone

C₁₅H₁₁FOCAS 1608-51-1226.25 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ketone

Properties

Molecular formula: C₁₅H₁₁FO
Molar mass: 226.25 g/mol
Exact mass: 226.0794 Da
logP: 3.72Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

1608-51-1

SMILES

C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F

InChIKey

NYSCQZARWVHQBE-DHZHZOJOSA-N

InChI

InChI=1S/C15H11FO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+

Weigh it out

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

Work with 4-Fluorochalcone

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

trans-Chalcone614-47-172 % similar Chalcone94-41-772 % similar 4-Hydroxychalcone20426-12-465 % similar 4-Chlorochalcone956-04-765 % similar 4-Methoxychalcone959-33-159 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-159 % similar trans-1,2-Dibenzoylethylene959-28-459 % similar 4-Nitrochalcone1222-98-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4'-Fluorochalcone399-10-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook