1-Chloro-2-ethynylbenzene

C₈H₅ClCAS 873-31-4136.58 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

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

873-31-4

SMILES

C#CC1=CC=CC=C1Cl

InChIKey

DGLHLIWXYSGYBI-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl/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-Chloro-2-ethynylbenzene

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-Chlorobenzonitrile873-32-556 % similar 1-Bromo-2-ethynylbenzene766-46-150 % similar 1-Ethynyl-2-fluorobenzene766-49-448 % similar 1,2-Dichlorobenzene95-50-148 % similar 2,3-Dichlorobenzonitrile6574-97-645 % similar 1,3-Diethynylbenzene1785-61-144 % similar 2,5-Dichlorobenzonitrile21663-61-643 % similar 2'-Trifluoromethylphenyl acetylene704-41-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chlorophenylacetylene766-83-6 4-Chlorophenylacetylene873-73-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook