4-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 284167
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)NC(CO1)c1ccccc1
• Canonical SMILES: O=C1OCC(N1)c1ccccc1
• InChI: InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)
• InChIKey: QDMNNMIOWVJVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-phenyl-1,3-oxazolidin-2-one
• Synonyms: 4-phenyl-1,3-oxazolidin-2-one; 4-phenyl-2-oxazolidinone

Database IDs

• CAS Number: 7480-32-2
• MDL Number: MFCD00601044
• PubChem SID: 180669698
• PubChem CID: 349728

CALCULATED PROPERTIES

• Acid pKa: 12.515766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.425394
• LogD (pH = 7.4): 1.4253912
• Log P: 1.425394
• Molar Refractivity: 43.3 cm^3
• Polarizability: 17.026276 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 137°C
• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%; 97%; 98%