3-Hydroxyphenylacetylene

C₈H₆OCAS 10401-11-3118.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₆O
Molar mass: 118.13 g/mol
Exact mass: 118.0419 Da
logP: 1.37Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H318 Causes serious eye damage97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

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

Weigh it out

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

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

1,3-Diethynylbenzene1785-61-165 % similar 3-Cyanophenol873-62-159 % similar 1-Ethynyl-3-fluorobenzene2561-17-354 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzofuran271-89-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook