chempirical

Phenylacetylene

C8H6CAS 536-74-3102.14 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C8H6
Molar mass
102.14 g/mol
Exact mass
102.0470 Da
Density
0.9303 g/mL (at 20 °C)
Melting point
−44.8 °C
Boiling point
143 °C
logP
1.67Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
536-74-3
SMILES
C#Cc1ccccc1
InChIKey
UEXCJVNBTNXOEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

Weigh it out

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

Names and synonyms

7 names
  • Benzene, ethynyl-
  • Ethynylbenzene
  • Phenylethyne
  • Ethyne, phenyl-
  • 1-Phenylethyne
  • NSC 4957
  • 1-Ethynylbenzene

Reactions

Work with Phenylacetylene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Ethynyl-1,1′-biphenyl29079-00-370 % similar 1,4-Diethynylbenzene935-14-869 % similar 3-Methylphenylacetylene766-82-554 % similar 4-Ethynylaniline14235-81-550 % similar 3-Ethynylpyridine2510-23-850 % similar Diphenylacetylene501-65-550 % similar 3-Chlorophenylacetylene766-83-650 % similar 4-Methylphenylacetylene766-97-250 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia