Basic information
- CAS
13020-22-9- Standard SMILES
CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1- InChIKey
WFVAMCNYBITPBJ-UHFFFAOYSA-N- Molecular formula
- C17H12O4
- Average molar mass
- 280.27 g/mol
- Monoisotopic mass
- 280.07355886
Overview
Acetic acid (4-oxo-3-phenyl-1-benzopyran-7-yl) ester is a member of isoflavones.
Names & identifiers
- Preferred name
- 7-(Acetyloxy)-3-phenyl-4H-1-benzopyran-4-one
- IUPAC
- (4-oxo-3-phenylchromen-7-yl) acetate
- English name
- 4-oxo-3-phenyl-4H-chromen-7-yl acetate
- Molecular formula
- C17H12O4
- Molecular weight
- 280.27
Names & synonyms
13020-22-97-(Acetyloxy)-3-phenyl-4H-1-benzopyran-4-oneRefChem:3101294-oxo-3-phenyl-4H-chromen-7-yl acetate7-acetoxyisoflavone(4-oxo-3-phenylchromen-7-yl) acetateOprea1_512700Oprea1_7093874H-1-Benzopyran-4-one, 7-(acetyloxy)-3-phenyl-MLS001049141F0196-0676IFLab1_003429
Show more names
SCHEMBL2070406CHEMBL1419975CHEBI:107184WFVAMCNYBITPBJ-UHFFFAOYSA-NDTXSID901257734HMS1421L19HMS2729M234-oxo-3-phenylchromen-7-yl acetate
Database identifiers
- CAS
13020-22-9- PubChem CID
- 746449
- DTXSID
DTXSID901257734- ChEMBL
CHEMBL1419975- ChEBI
CHEBI:107184- Nikkaji
- J468.987I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Melting point
- 136 °C · 136 °C(Solv: ethanol (64-17-5))
- Boiling point
- 448.7 · 448.7±45.0 °C(Predicted)
- Density
- 1.292 · 1.292±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers5 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
VITAS-BB—
IFLAB-BB[email protected]
Additional notes
DefinitionChEBI: Acetic acid (4-oxo-3-phenyl-1-benzopyran-7-yl) ester is a member of isoflavones.
Related reactions
1 records
Compound notes
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