5-Ethynyl-1,2,3-trifluorobenzene

C₈H₃F₃CAS 158816-55-8156.11 g/mol

Open in Covalent MOL file

Alkyne Aryl halide

Properties

Molecular formula: C₈H₃F₃
Molar mass: 156.11 g/mol
Exact mass: 156.0187 Da
logP: 2.09Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

158816-55-8

SMILES

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

InChIKey

BZXWRVPVZZZAKB-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F3/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H

Weigh it out

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

Names and synonyms

1 names

3,4,5-Trifluorophenylacetylene

Work with 5-Ethynyl-1,2,3-trifluorobenzene

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

3,4-Difluorophenylacetylene143874-13-958 % similar 3,4,5-Trifluorobenzonitrile134227-45-554 % similar 1,3,5-Triethynylbenzene7567-63-752 % similar 1-Ethynyl-3,5-bis(trifluoromethyl)benzene88444-81-946 % similar 1,2,3,5-Tetrafluorobenzene2367-82-046 % similar Pentafluorobenzene363-72-443 % similar 5-Bromo-1,2,3-trifluorobenzene138526-69-942 % similar 3,4,5-Trifluorobenzenamine163733-96-842 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook