CAS 3875-68-1 1,3-Dihydroxy-xanthone (HCID 5488193)

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Basic information

CAS: 3875-68-1
Standard SMILES: O=c1c2ccccc2oc2cc(O)cc(O)c12
InChIKey: GTHOERCJZSJGHB-UHFFFAOYSA-N
Molecular formula: C13H8O4
Average molar mass: 228.2 g/mol
Monoisotopic mass: 228.04225874

Overview

1,3-Dihydroxy-xanthone has been reported in Rhachidosorus mesosorus and Polygala karensium with data available.

Names & identifiers

Preferred name: 1,3-Dihydroxy-xanthone
IUPAC: 1,3-dihydroxyxanthen-9-one
English name: 1,3-dihydroxyxanthone
Molecular formula: C13H8O4
Molecular weight: 228.2

Names & synonyms

3875-68-11,3-Dihydroxy-xanthoneDTXSID00192030RefChem:906885DTXCID101145211,3-dihydroxy-9H-xanthen-9-one1,3-Dihydroxyxanthone1,3-dihydroxyxanthen-9-oneMFCD008006709H-Xanthen-9-one,1,3-dihydroxy-9H-Xanthen-9-one, 1,3-dihydroxy-SCHEMBL2314333

Show more names

1,3-dihydroxy-9-xanthenone1,3-Dihydroxy-9H-thioxanthene-9-one

BDBM174832HMS3468P10US9114126, MB1D5344T70866CHEMBL388525SCHEMBL30346407GTHOERCJZSJGHB-UHFFFAOYSA-N

Database identifiers

CAS: 3875-68-1
PubChem CID: 5488193
DTXSID: DTXSID00192030
ChEMBL: CHEMBL388525
Nikkaji: J540.487H

Properties

Computed structural properties

XLogP: 2.8
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: 317

Experimental & physicochemical properties

LogP3.39

Physicochemical properties

Melting point: 259 °C · 259°C(lit.)
Boiling point: 330 °C · 330°C (rough estimate)
Density: 1.3036 · 1.3036 (rough estimate)
refractive index: 1.4977 · 1.4977 (estimate)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Dimethylformamide
form: powder to crystal
color: Light yellow to Yellow to Orange
λmax: 325 nm · 325nm(MeOH)(lit.)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Safety & regulation

Safety data

hs_code: 2932.99.7000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501