3-acetyl-1,3-oxazolidin-2-one

• ChemBase ID: 149841
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CC(=O)N1CCOC1=O
• Canonical SMILES: CC(=O)N1CCOC1=O
• InChI: InChI=1S/C5H7NO3/c1-4(7)6-2-3-9-5(6)8/h2-3H2,1H3
• InChIKey: COCHMAAUXSQMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-acetyl-1,3-oxazolidin-2-one
• Synonyms: 3-Acetyl-2-oxazolidinone; 3-acetyl-2-oxazolidinone; 3-乙酰-2-噁唑烷酮

Database IDs

• CAS Number: 1432-43-5
• MDL Number: MFCD00068820
• PubChem SID: 162244003; 24861581
• PubChem CID: 538766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37023777
• LogD (pH = 7.4): -0.37023777
• Log P: -0.37023777
• Molar Refractivity: 28.5831 cm^3
• Polarizability: 11.329346 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)
• Boiling Point: 110-114 °C/2 mmHg(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C5H7NO3

DETAILS

Sigma Aldrich - 348511

Packaging
5 g in glass bottle