1-Ethynyl-2-fluorobenzene

C₈H₅FCAS 766-49-4120.13 g/mol

Open in Covalent MOL file

Alkyne Aryl halide

Properties

Molecular formula: C₈H₅F
Molar mass: 120.13 g/mol
Exact mass: 120.0375 Da
logP: 1.81Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.5% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

766-49-4

SMILES

C#CC1=CC=CC=C1F

InChIKey

YFPQIXUNBPQKQR-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F/c1-2-7-5-3-4-6-8(7)9/h1,3-6H

Weigh it out

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

Work with 1-Ethynyl-2-fluorobenzene

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

2-Fluorobenzonitrile394-47-856 % similar 1-Bromo-2-ethynylbenzene766-46-150 % similar 2'-Trifluoromethylphenyl acetylene704-41-648 % similar 1-Chloro-2-ethynylbenzene873-31-448 % similar 1,2-Difluorobenzene367-11-348 % similar 2,3-Difluorobenzonitrile21524-39-043 % similar 3-Fluoro-1,2-benzenedicarbonitrile65610-13-143 % similar 1-Ethynyl-2-methoxybenzene767-91-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Ethynyl-3-fluorobenzene2561-17-3 1-Ethynyl-4-fluorobenzene766-98-3

Elsewhere

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