Basic information
- CAS
57543-55-2- Standard SMILES
COc1ccc2c(c1)OCC(C(C)=O)=C2- InChIKey
IXPOUIHJJIXKFS-UHFFFAOYSA-N- Molecular formula
- C12H12O3
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.07864424
Names & identifiers
- Preferred name
- 1-(7-Methoxy-2H-1-benzopyran-3-yl)ethanone
- IUPAC
- 1-(7-methoxy-2H-chromen-3-yl)ethanone
- English name
- 3-Acetyl-7-methoxy-2H-1-benzopyran
- Molecular formula
- C12H12O3
- Molecular weight
- 204.22
Names & synonyms
57543-55-22H-1-BENZOPYRAN, 3-ACETYL-7-METHOXY-DTXSID00206166RefChem:1054563DTXCID001286571-(7-Methoxy-2H-1-benzopyran-3-yl)ethanone1-(7-methoxy-2H-chromen-3-yl)-ethanone1-(7-methoxy-2H-chromen-3-yl)ethan-1-oneBRN 12448791-(7-methoxy-2H-chromen-3-yl)ethanoneKetone, 7-methoxy-2H-1-benzopyran-3-yl methyl3-Acetyl-7-methoxy-2H-1-benzopyran
Show more names
Ethanone, 1-(7-methoxy-2H-1-benzopyran-3-yl)-
CHEMBL3125830SCHEMBL10470600IXPOUIHJJIXKFS-UHFFFAOYSA-N7-METHOXY-3-ACETYL-2H-CHROMENEDB-315078EN300-7266741-(7-Methoxy-2H-1-benzopyran-3-yl)ethan-1-one
Database identifiers
- CAS
57543-55-2- PubChem CID
- 42434
- DTXSID
DTXSID00206166- ChEMBL
CHEMBL3125830- Nikkaji
- J132.051C
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
2 records
Compound notes
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