3,6-dihydroxy-9H-xanthen-9-one

HCID 5749322CAS 1214-24-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=c1c2ccc(O)cc2oc2cc(O)ccc12
InChIKey: POARTHFLPKAZBQ-UHFFFAOYSA-N
Molecular formula: C13H8O4
Average molar mass: 228.2 g/mol
Monoisotopic mass: 228.04225873

Names & identifiers

Preferred name: 3,6-dihydroxy-9H-xanthen-9-one
IUPAC: 3,6-dihydroxyxanthen-9-one
English name: 3,6-Dimethoxyxanthone
Molecular formula: C13H8O4
Molecular weight: 228.2

Names & synonyms

3,6-dihydroxy-9H-xanthen-9-one1214-24-03,6-dihydroxyxanthen-9-oneRefChem:1066079155-760-73,6-Dihydroxy-xanthen-9-one3,6-DIHYDROXYXANTHONEMFCD00226967CHEMBL40609669H-Xanthen-9-one, 3,6-dihydroxy-3,6-dihydroxy-xanthone3,6-Dihydroxy xanthone

Show more names

9H-Xanthen-9-one,3,6-dihydroxy-3,6-Dihydroxy-9H-xanthen-9-one , 3,6-Dihydroxyxanthone

orb1944908SCHEMBL1983479SCHEMBL30468736POARTHFLPKAZBQ-UHFFFAOYSA-NBDBM50549277CCG-15099AKOS000320626HY-W031510

Database identifiers

CAS: 1214-24-0
PubChem CID: 5749322
ChEMBL: CHEMBL4060966
EC Number: 155-760-7
Nikkaji: J540.494K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 17
Formal charge: 0
Complexity: 289

Physicochemical properties

Melting point: 350 °C · 350°C (rough estimate)
Boiling point: 330 °C · 330°C (rough estimate)
Density: 1.3036 · 1.3036 (rough estimate)
refractive index: 1.4977 · 1.4977 (estimate)
storage temp.: 4 °C, · 4°C, stored under nitrogen
form: Solid
pka: 7.18 · 7.18±0.20(Predicted)
color: White to yellow
InChI: InChI=1S/C13H8O4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14-15H
InChIKey: POARTHFLPKAZBQ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(O)C=C2)OC2=C1C=CC(O)=C2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338