2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 301843
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc(cc1)C1=NCC(=O)O1
• Canonical SMILES: O=C1CN=C(O1)c1ccccc1
• InChI: InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: QKCKCXFWENOGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: phenyloxazolone
• Synonyms: 2-Phenyl-5-oxazolone; 2-苯基-5-噁唑酮

Database IDs

• CAS Number: 1199-01-5
• EC Number: 214-840-2
• MDL Number: MFCD00014517
• Beilstein Number: 128465

CALCULATED PROPERTIES

• Acid pKa: 13.655766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4793177
• LogD (pH = 7.4): 1.4793214
• Log P: 1.4793216
• Molar Refractivity: 43.1472 cm^3
• Polarizability: 16.60202 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 是

Product Information

• Purity: 97%

REFERENCES

• Protected glycine equivalent in heterocyclic synthesis: Synth. Commun., 18, 651 (1988):