chempirical

3-Chlorophenylacetylene

C8H5ClCAS 766-83-6136.58 g/mol

Open in Covalent MOL file
Cl
AlkyneAryl halide

Properties

Molecular formula
C8H5Cl
Molar mass
136.58 g/mol
Exact mass
136.0080 Da
Boiling point
71 °C (at 15 Torr)
logP
2.32Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
766-83-6
SMILES
C#Cc1cccc(Cl)c1
InChIKey
GRBJPHPMYOUMJV-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl/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

7 names
  • Benzene, 1-chloro-3-ethynyl-
  • 1-Chloro-3-ethynylbenzene
  • m-Chlorophenylacetylene
  • 1-Ethynyl-3-chlorobenzene
  • 3-Chloro-1-ethynylbenzene
  • 3-Chloroethynylbenzene
  • (3-Chlorophenyl)ethyne

Work with 3-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

3-Chlorobenzonitrile766-84-756 % similar 3-Hydroxyphenylacetylene10401-11-354 % similar 3-Ethynylaniline54060-30-954 % similar 1-Bromo-3-ethynylbenzene766-81-454 % similar 3-Methylphenylacetylene766-82-554 % similar Phenylacetylene536-74-350 % similar 1,3-Dichlorobenzene541-73-150 % similar 3-Methoxyphenylacetylene768-70-748 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook