chempirical

3-Hydroxycoumarin

C9H6O3CAS 939-19-5162.14 g/mol

Open in Covalent MOL file
OOHO
Phenol

Properties

Molecular formula
C9H6O3
Molar mass
162.14 g/mol
Exact mass
162.0317 Da
Melting point
151 °C
logP
1.50Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
939-19-5
SMILES
O=c1oc2ccccc2cc1O
InChIKey
MJKVTPMWOKAVMS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

Weigh it out

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

Names and synonyms

8 names
  • 2H-1-Benzopyran-2-one, 3-hydroxy-
  • Coumarin, 3-hydroxy-
  • 3-Hydroxy-2H-1-benzopyran-2-one
  • 3-Coumarinol
  • NSC 74691
  • 3-Hydroxy-2H-chromen-2-one
  • 3-Hydroxychromen-2-one
  • 3-Hydroxy-cumarin

Work with 3-Hydroxycoumarin

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-Aminocoumarin1635-31-058 % similar 3-Cyanocoumarin15119-34-354 % similar Coumarin-3-carboxylic acid531-81-754 % similar 3-Acetylcoumarin3949-36-850 % similar Benzofuran-2-boronic acid98437-24-247 % similar 2,3-Dihydroxynaphthalene92-44-446 % similar 3-(Bromoacetyl)coumarin29310-88-146 % similar 3-Acetamidocoumarin779-30-646 % similar

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

Same formula

4-Hydroxycoumarin1076-38-6 4-Benzofurancarboxylic acid166599-84-4 4-Methylphthalic anhydride19438-61-0 1,3,5-Benzenetricarboxaldehyde3163-76-6 3-Methylphthalic anhydride4792-30-7 2-Benzofurancarboxylic acid496-41-3 6-Hydroxycoumarin6093-68-1 Homophthalic anhydride703-59-3

Elsewhere

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