Xanthotoxol

C₁₁H₆O₄CAS 2009-24-7202.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₆O₄
Molar mass: 202.16 g/mol
Exact mass: 202.0266 Da
Melting point: 145 °C
logP: 2.24Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

2009-24-7

SMILES

O=c1ccc2cc3ccoc3c(O)c2o1

InChIKey

JWVYQQGERKEAHW-UHFFFAOYSA-N

InChI

InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

Weigh it out

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

Names and synonyms

8 names

7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-
5-Benzofuranacrylic acid, 6,7-dihydroxy-, δ-lactone
9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one
Psoralen, 8-hydroxy-
2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, δ-lactone
8-Hydroxypsoralen
NSC 401269
Xanthotol

Work with Xanthotoxol

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

8-Methoxypsoralen298-81-757 % similar Daphnetin486-35-156 % similar Fraxetin574-84-554 % similar Psoralen66-97-751 % similar (+)-Heraclenin2880-49-148 % similar Isofraxidin486-21-548 % similar Imperatorin482-44-047 % similar Angelicin523-50-246 % similar

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

Same formula

Bergaptol486-60-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia