chempirical

3-Hydroxyphenylacetylene

C8H6OCAS 10401-11-3118.13 g/mol

Open in Covalent MOL file
OH
AlkynePhenol

Properties

Molecular formula
C8H6O
Molar mass
118.13 g/mol
Exact mass
118.0419 Da
logP
1.37Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
10401-11-3
SMILES
C#CC1=CC(=CC=C1)O
InChIKey
AODMJIOEGCBUQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H

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Names and synonyms

1 names
  • m-Ethynylphenol

Work with 3-Hydroxyphenylacetylene

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-Cyanophenol873-62-159 % similar 3-Chlorophenylacetylene766-83-654 % similar Resorcinol108-46-352 % similar 3-Ethynylaniline54060-30-952 % similar 1-Bromo-3-ethynylbenzene766-81-452 % similar 3-Methylphenylacetylene766-82-552 % similar Phenylacetylene536-74-348 % similar 3-Methoxyphenylacetylene768-70-747 % similar

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

Same formula

Benzofuran271-89-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook