3-Phenyl-4,5-dihydro-5-isoxazolecarbonitrile
Basic information
- CAS
1011-38-7- Standard SMILES
N#CC1CC(c2ccccc2)=NO1- InChIKey
JJLQMPQQWPQNEH-UHFFFAOYSA-N- Molecular formula
- C10H8N2O
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.06366288
Names & identifiers
- Preferred name
- 3-Phenyl-4,5-dihydro-5-isoxazolecarbonitrile
- IUPAC
- 3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
- English name
- 3-Phenyl-4,5-dihydro-5-isoxazolecarbonitrile
- Molecular formula
- C10H8N2O
- Molecular weight
- 172.18
Names & synonyms
1011-38-73-Phenyl-4,5-dihydro-5-isoxazolecarbonitrile3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonitrile3-phenyl-4,5-dihydroisoxazole-5-carbonitrile5-Cyano-4,5-dihydro-3-phenylisoxazole5-Isoxazolecarbonitrile, 4,5-dihydro-3-phenyl-SCHEMBL12385481DTXSID00344714JJLQMPQQWPQNEH-UHFFFAOYSA-N3-Phenyl-4,5-dihydro-5-isoxazolecarbonitrile #3-Phenyl-2-isoxazoline-5-carbonitrile4,5-Dihydro-3-phenylisoxazole-5-carbonitrile
Database identifiers
- CAS
1011-38-7- PubChem CID
- 599007
- DTXSID
DTXSID00344714- Nikkaji
- J356.309J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 45.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Melting point
- 66 · 66-67 °C
- Boiling point
- 64 · 64-66 °C
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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