chempirical

Bergaptol

C11H6O4CAS 486-60-2202.16 g/mol

Open in Covalent MOL file
OHOOO
Phenol

Properties

Molecular formula
C11H6O4
Molar mass
202.16 g/mol
Exact mass
202.0266 Da
Melting point
275–278 °C
logP
2.24Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
486-60-2
SMILES
O=c1ccc2c(O)c3ccoc3cc2o1
InChIKey
GIJHDGJRTUSBJR-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

Weigh it out

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

Names and synonyms

6 names
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-
  • 4-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one
  • 5-Hydroxypsoralen
  • 5-Hydroxy-6,7-furanocoumarin
  • 4-Hydroxybergapten
  • NSC 341958

Work with Bergaptol

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

Bergapten484-20-862 % similar Psoralen66-97-751 % similar Isoimperatorin482-45-150 % similar 5,7-Dihydroxycoumarin2732-18-549 % similar (+)-Oxypeucedanin hydrate2643-85-848 % similar Oxypeucedanin737-52-048 % similar Fraxinol486-28-248 % similar Angelicin523-50-246 % similar

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

Same formula

Xanthotoxol2009-24-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia