1-(3-Methoxyisoxazol-5-yl)propan-1-one
Basic information
- CAS
54258-29-6- Standard SMILES
CCC(=O)c1cc(OC)no1- InChIKey
ZPZBKKSMJHCVSE-UHFFFAOYSA-N- Molecular formula
- C7H9NO3
- Average molar mass
- 155.15 g/mol
- Monoisotopic mass
- 155.05824315
Names & identifiers
- Preferred name
- 1-(3-Methoxyisoxazol-5-yl)propan-1-one
- IUPAC
- 1-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
- English name
- 1-Propanone,1-(3-methoxy-5-isoxazolyl)-(9CI)
- Molecular formula
- C7H9NO3
- Molecular weight
- 155.15
Names & synonyms
1-(3-Methoxyisoxazol-5-yl)propan-1-one54258-29-6DTXSID0012838331-(3-Methoxy-5-isoxazolyl)-1-propanone1-(3-Methoxy-1,2-oxazol-5-yl)propan-1-one1-Propanone, 1-(3-methoxy-5-isoxazolyl)-1-Propanone,1-(3-methoxy-5-isoxazolyl)-(9CI)
Database identifiers
- CAS
54258-29-6- PubChem CID
- 12196366
- DTXSID
DTXSID001283833
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 64.5 · 64.5-65.5 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 260.4 · 260.4±20.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- -5.03 · -5.03±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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