1-Ethynyl-4-fluorobenzene

C8H5FCAS 766-98-3120.13 g/mol

Open in Covalent MOL file
F
AlkyneAryl halide

Properties

Molecular formula
C8H5F
Molar mass
120.13 g/mol
Exact mass
120.0375 Da
Melting point
26–27 °C
Boiling point
34–35 °C (at 10 Torr)
logP
1.81Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
766-98-3
SMILES
C#Cc1ccc(F)cc1
InChIKey
QXSWHQGIEKUBAS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H

Weigh it out

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

Names and synonyms

10 names
  • Benzene, 1-ethynyl-4-fluoro-
  • (p-Fluorophenyl)acetylene
  • (4-Fluorophenyl)acetylene
  • (p-Fluorophenyl)ethyne
  • (4-Fluorophenyl)ethyne
  • 1-Fluoro-4-ethynylbenzene
  • 4-Ethynyl-1-fluorobenzene
  • 4-Ethynylfluorobenzene
  • 4-Fluoroethynylbenzene
  • 2-(4-Fluorophenyl)acetylene

Work with 1-Ethynyl-4-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

1,4-Diethynylbenzene935-14-867 % similar 4-Fluorobenzonitrile1194-02-150 % similar 4-Ethynylaniline14235-81-550 % similar 3,4-Difluorophenylacetylene143874-13-950 % similar Tris(4-ethynylphenyl)amine189178-09-450 % similar Phenylacetylene536-74-350 % similar 1,4-Difluorobenzene540-36-350 % similar 4'-Trifluoromethylphenyl acetylene705-31-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Ethynyl-3-fluorobenzene2561-17-3 1-Ethynyl-2-fluorobenzene766-49-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook