4-Chlorophenylacetylene

C₈H₅ClCAS 873-73-4136.58 g/mol

Open in Covalent MOL file

Alkyne Aryl halide

Properties

Molecular formula: C₈H₅Cl
Molar mass: 136.58 g/mol
Exact mass: 136.0080 Da
logP: 2.32Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H228 Flammable solid100% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 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

873-73-4

SMILES

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

InChIKey

LFZJRTMTKGYJRS-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl/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

1 names

Benzene, 1-chloro-4-ethynyl-

Work with 4-Chlorophenylacetylene

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 Tris(4-ethynylphenyl)amine189178-09-457 % similar 1,4-Dichlorobenzene106-46-750 % similar 4-Ethynylaniline14235-81-550 % similar 4-Ethynyl-N,N-dimethylaniline17573-94-350 % similar Phenylacetylene536-74-350 % similar 4-Chlorobenzonitrile623-03-050 % similar 4-Bromophenylacetylene766-96-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chlorophenylacetylene766-83-6 1-Chloro-2-ethynylbenzene873-31-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook