Basic information
- CAS
6468-71-9- Standard SMILES
COC(=O)c1cc2cc(C(=O)O)ccc2oc1=O- InChIKey
WKAYHNJDYGQYCQ-UHFFFAOYSA-N- Molecular formula
- C12H8O6
- Average molar mass
- 248.19 g/mol
- Monoisotopic mass
- 248.03208797
Names & identifiers
- Preferred name
- 3-Carbomethoxy-6-carboxycoumarin
- IUPAC
- 3-methoxycarbonyl-2-oxochromene-6-carboxylic acid
- English name
- 3-Methoxycarbonyl-2-oxo-α-chromene-6-carboxylic acid
- Molecular formula
- C12H8O6
- Molecular weight
- 248.19
Names & synonyms
6468-71-92H-1-BENZOPYRAN-3,6-DICARBOXYLIC ACID, 2-OXO-, 3-METHYL ESTER3-Carbomethoxy-6-carboxycoumarinBRN 1385446SC-3502-Oxo-2H-1-benzopyran-3,6-dicarboxylic acid 3-methyl esterSCHEMBL29575367DTXSID902149723-(Methoxycarbonyl)-2-oxo-2H-1-benzopyran-6-carboxylic acid3-Methoxycarbonyl-2-oxo-α-chromene-6-carboxylic acid
Database identifiers
- CAS
6468-71-9- PubChem CID
- 22967
- DTXSID
DTXSID90214972- Nikkaji
- J41.252J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 424
Physicochemical properties
- Melting point
- 282 °C · 282 °C
- Boiling point
- 496.4 · 496.4±45.0 °C(Predicted)
- Density
- 1.502 · 1.502±0.06 g/cm3(Predicted)
- pka
- 3.59 · 3.59±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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