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

• ChemBase ID: 277469
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)N(c2ccccc2)CCO1
• Canonical SMILES: O=C1OCCN1c1ccccc1
• InChI: InChI=1S/C9H9NO2/c11-9-10(6-7-12-9)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: NCTCGHLIHJJIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-phenyl-1,3-oxazolidin-2-one
• Synonyms: 3-Phenyl-2-oxazolidinone; 3-phenyl-1,3-oxazolidin-2-one; 3-苯基-2-噁唑烷酮 98%

Database IDs

• CAS Number: 703-56-0
• MDL Number: MFCD00020870
• Beilstein Number: 139712
• PubChem SID: 164333379
• PubChem CID: 136547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5227884
• LogD (pH = 7.4): 1.5227884
• Log P: 1.5227884
• Molar Refractivity: 43.6915 cm^3
• Polarizability: 17.015347 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 120-122°C
• Hydrophobicity(logP): 1.443

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%