Basic information
- CAS
6468-74-2- Standard SMILES
COC(=O)c1ccc2oc(=O)c(C(C)=O)cc2c1- InChIKey
GFZSZJXILLUFFN-UHFFFAOYSA-N- Molecular formula
- C13H10O5
- Average molar mass
- 246.21 g/mol
- Monoisotopic mass
- 246.05282342
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-6-carboxylic acid, 3-acetyl-2-oxo-, methyl ester
- IUPAC
- methyl 3-acetyl-2-oxochromene-6-carboxylate
- English name
- 3-Acetyl-2-oxo-α-chromene-6-carboxylic acid methyl ester
- Molecular formula
- C13H10O5
- Molecular weight
- 246.22
Names & synonyms
6468-74-22H-1-BENZOPYRAN-6-CARBOXYLIC ACID, 3-ACETYL-2-OXO-, METHYL ESTERBRN 13833063-Acetyl-6-carbomethoxycoumarinSC-3593-Acetyl-2-oxo-2H-1-benzopyran-6-carboxylic acid methyl esterMethyl 3-acetyl-2-oxo-2H-chromene-6-carboxylateSCHEMBL41758586DTXSID70214975Methyl 3-acetyl-2-oxo-2H-1-benzopyran-6-carboxylate3-Acetyl-2-oxo-α-chromene-6-carboxylic acid methyl ester
Database identifiers
- CAS
6468-74-2- PubChem CID
- 22970
- DTXSID
DTXSID70214975- Nikkaji
- J41.269D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 423
Physicochemical properties
- Boiling point
- 465.9 · 465.9±45.0 °C(Predicted)
- Density
- 1.336 · 1.336±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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