Basic information
- CAS
57543-57-4- Standard SMILES
COc1cccc2c1C=C(C(C)=O)CO2- InChIKey
PHHYREOGDIICJT-UHFFFAOYSA-N- Molecular formula
- C12H12O3
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.07864424
Names & identifiers
- Preferred name
- 2H-1-Benzopyran, 3-acetyl-5-methoxy-
- IUPAC
- 1-(5-methoxy-2H-chromen-3-yl)ethanone
- English name
- 3-Acetyl-5-methoxy-2H-1-benzopyran
- Molecular formula
- C12H12O3
- Molecular weight
- 204.22
Names & synonyms
2H-1-BENZOPYRAN, 3-ACETYL-5-METHOXY-57543-57-4BRN 12466855-Methoxy-2H-1-benzopyran-3-yl methyl ketone1-(5-Methoxy-2H-1-benzopyran-3-yl)ethanoneKetone, 5-methoxy-2H-1-benzopyran-3-yl methylEthanone, 1-(5-methoxy-2H-1-benzopyran-3-yl)-DTXSID202061685-18-01-00465 (Beilstein Handbook Reference)RefChem:268103DTXCID20128659Ethanone, 1-(5-methoxy-2H-1-benzopyran-3-yl)-(9CI)
Show more names
3-Acetyl-5-methoxy-2H-1-benzopyranDB-3150741-(5-Methoxy-2H-1-benzopyran-3-yl)ethan-1-one
Database identifiers
- CAS
57543-57-4- PubChem CID
- 42436
- DTXSID
DTXSID20206168- Nikkaji
- J132.049A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 302.71 °C · 302.71°C (rough estimate)
- Density
- 1.1554 · 1.1554 (rough estimate)
- refractive index
- 1.5205 · 1.5205 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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