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

• ChemBase ID: 798464
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O1C(=O)NCC1c1ccccc1
• Canonical SMILES: O=C1NCC(O1)c1ccccc1
• InChI: InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)
• InChIKey: ARILQDNHZGKJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-phenyl-1,3-oxazolidin-2-one
• Synonyms: 5-phenyl-2-oxazolidone

Database IDs

• CAS Number: 7693-77-8

CALCULATED PROPERTIES

• Acid pKa: 13.031333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.425394
• LogD (pH = 7.4): 1.4253932
• Log P: 1.425394
• Molar Refractivity: 43.3 cm^3
• Polarizability: 17.024637 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%