Basic information
- CAS
844681-18-1- Standard SMILES
O=C(c1cnoc1)c1ccno1- InChIKey
VUMPDWCPNSWCPJ-UHFFFAOYSA-N- Molecular formula
- C7H4N2O3
- Average molar mass
- 164.12 g/mol
Names & identifiers
- Preferred name
- Isoxazol-4-yl(isoxazol-5-yl)methanone
- IUPAC
- 1,2-oxazol-4-yl(1,2-oxazol-5-yl)methanone
- English name
- Ketone, 4-isoxazolyl 5-isoxazolyl
- Molecular formula
- C7H4N2O3
- Molecular weight
- 164.12
Names & synonyms
844681-18-1Isoxazol-4-yl(isoxazol-5-yl)methanoneDB-2157861,2-oxazol-4-yl(1,2-oxazol-5-yl)methanoneKetone, 4-isoxazolyl 5-isoxazolylMethanone, 4-isoxazolyl-5-isoxazolyl-
Database identifiers
- CAS
844681-18-1
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Boiling point
- 360.8 · 360.8±17.0 °C(Predicted)
- Density
- 1.48 g/cm3 · 1.48 g/cm3
- pka
- -4.61 · -4.61±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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