Basic information
- CAS
40547-32-8- Standard SMILES
Cc1ccc2c(=O)c3c(O)cc(O)cc3oc2c1- InChIKey
USPLYEBEGSRMEJ-UHFFFAOYSA-N- Molecular formula
- C14H10O4
- Average molar mass
- 242.23 g/mol
- Monoisotopic mass
- 242.0579088
Names & identifiers
- Preferred name
- 1,3-dihydroxy-6-methyl-9H-xanthen-9-one
- IUPAC
- 1,3-dihydroxy-6-methylxanthen-9-one
- English name
- 1,3-Dihydroxy-6-methyl-9H-xanthen-9-one
- Molecular formula
- C14H10O4
- Molecular weight
- 242.23
Names & synonyms
1,3-dihydroxy-6-methyl-9H-xanthen-9-one40547-32-81,3-dihydroxy-6-methylxanthen-9-oneMFCD111088859H-Xanthen-9-one, 1,3-dihydroxy-6-methyl-1,3-dihydroxy-6-methyl-xanthen-9-one6-Methyl-1,3-dihydroxyxanthoneCHEMBL4080686SCHEMBL28336570ALBB-015353EBC-03810AKOS004938957
Show more names
NS-03421EN300-302509H31099
Database identifiers
- CAS
40547-32-8- PubChem CID
- 13031894
- ChEMBL
CHEMBL4080686
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 306 °C · 306 °C
- Boiling point
- 498.1 · 498.1±45.0 °C(Predicted)
- Density
- 1.452 · 1.452±0.06 g/cm3(Predicted)
- pka
- 6.98 · 6.98±0.20(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…