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

• ChemBase ID: 111860
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=c1o[nH]c(c1)c1ccccc1
• Canonical SMILES: O=c1o[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,10H
• InChIKey: JJZNCUHIYJBAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 3-phenyl-2H-1,2-oxazol-5-one
• Synonyms: 3-PHENYL-5-ISOXAZOLONE

Database IDs

• CAS Number: 7713-79-3
• PubChem SID: 162098104
• PubChem CID: 568654

CALCULATED PROPERTIES

• Acid pKa: 8.364749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2196785
• LogD (pH = 7.4): 1.1783172
• Log P: 1.2202357
• Molar Refractivity: 55.3749 cm^3
• Polarizability: 16.85102 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221407

MP Biomedicals Rare Chemical collection