Basic information
- CAS
6468-77-5- Standard SMILES
O=CC(=O)c1cc2cc(C(=O)O)ccc2oc1=O- InChIKey
GKOUAWRICOWBRG-UHFFFAOYSA-N- Molecular formula
- C12H6O6
- Average molar mass
- 246.17 g/mol
- Monoisotopic mass
- 246.01643791
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-6-carboxylic acid, 3-glyoxyloyl-2-oxo-
- IUPAC
- 3-oxaldehydoyl-2-oxochromene-6-carboxylic acid
- English name
- 3-Glyoxyloyl-2-oxo-α-chromene-6-carboxylic acid
- Molecular formula
- C12H6O6
- Molecular weight
- 246.17
Names & synonyms
6468-77-53-Glyoxyloyl-6-carboxycoumarinBRN 1380585SC-3462H-1-BENZOPYRAN-6-CARBOXYLIC ACID, 3-GLYOXYLOYL-2-OXO-3-Glyoxyloyl-2-oxo-2H-1-benzopyran-6-carboxylic acidDTXSID502149785-18-08-00686 (Beilstein Handbook Reference)RefChem:268366DTXCID801374692-Oxo-3-(2-oxoacetyl)-2H-chromene-6-carboxylic acid2-Oxo-3-(oxoacetyl)-2H-chromene-6-carboxylic acid
Show more names
3-Glyoxyloyl-2-oxo-α-chromene-6-carboxylic acid2H-1-Benzopyran-6-carboxylic acid, 2-oxo-3-(2-oxoacetyl)-
SCHEMBL293626842-Oxo-3-(oxoacetyl)-2H-1-benzopyran-6-carboxylic acid
Database identifiers
- CAS
6468-77-5- PubChem CID
- 22973
- DTXSID
DTXSID50214978- Nikkaji
- J41.256B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Melting point
- 181 · 181-184 °C (decomp)
- Boiling point
- 517.9 · 517.9±50.0 °C(Predicted)
- Density
- 1.576 · 1.576±0.06 g/cm3(Predicted)
- pka
- 3.47 · 3.47±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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