1-Ethynyl-3-fluorobenzene

C₈H₅FCAS 2561-17-3120.13 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 vapor97.8% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

Aggregated from 45 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

2561-17-3

SMILES

C#CC1=CC(=CC=C1)F

InChIKey

PTRUTZFCVFUTMW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Fluorophenylacetylene

Work with 1-Ethynyl-3-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

1,3-Diethynylbenzene1785-61-168 % similar 3-Fluorobenzonitrile403-54-356 % similar 3-Chlorophenylacetylene766-83-656 % similar 3-Hydroxyphenylacetylene10401-11-354 % similar 3-Ethynylaniline54060-30-954 % similar 1-Bromo-3-ethynylbenzene766-81-454 % similar 3-Methylphenylacetylene766-82-554 % similar 3,4-Difluorophenylacetylene143874-13-950 % similar

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

Same formula

1-Ethynyl-2-fluorobenzene766-49-4 1-Ethynyl-4-fluorobenzene766-98-3

Elsewhere

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