Basic information
- CAS
64466-50-8- Standard SMILES
COc1ccc2c(c1OC)OCC(C(C)=O)=C2- InChIKey
VKYNEYMUAOYXPW-UHFFFAOYSA-N- Molecular formula
- C13H14O4
- Average molar mass
- 234.25 g/mol
- Monoisotopic mass
- 234.08920892
Names & identifiers
- Preferred name
- 1-(7,8-Dimethoxy-2H-1-benzopyran-3-yl)ethanone
- IUPAC
- 1-(7,8-dimethoxy-2H-chromen-3-yl)ethanone
- English name
- 1-(7,8-Dimethoxy-2H-1-benzopyran-3-yl)ethanone
- Molecular formula
- C13H14O4
- Molecular weight
- 234.25
Names & synonyms
64466-50-8BRN 12521661-(7,8-Dimethoxy-2H-1-benzopyran-3-yl)ethanone7,8-Dimethoxy-2H-1-benzopyran-3-yl methyl ketoneEthanone, 1-(7,8-dimethoxy-2H-1-benzopyran-3-yl)-DTXSID50214716Ethanone, 1-(7,8-dimethoxy-2H-1-benzopyran-3-yl)- (9CI)KETONE, 7,8-DIMETHOXY-2H-1-BENZOPYRAN-3-YL METHYL1-(7,8-Dimethoxy-2H-1-benzopyran-3-yl)ethan-1-one
Database identifiers
- CAS
64466-50-8- PubChem CID
- 47372
- DTXSID
DTXSID50214716- Nikkaji
- J71.215I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Boiling point
- 336.57 °C · 336.57°C (rough estimate)
- Density
- 1.2047 · 1.2047 (rough estimate)
- refractive index
- 1.4977 · 1.4977 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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