1-(1,2-oxazol-3-yl)ethan-1-one

• ChemBase ID: 798470
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C(=O)(C)c1nocc1
• Canonical SMILES: CC(=O)c1ccon1
• InChI: InChI=1S/C5H5NO2/c1-4(7)5-2-3-8-6-5/h2-3H,1H3
• InChIKey: SKISYMYDQIWNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2-oxazol-3-yl)ethanone
• Synonyms: 1-(3-isoxazolyl)ethanone

Database IDs

• CAS Number: 88511-37-9

CALCULATED PROPERTIES

• Acid pKa: 13.978636
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28128907
• LogD (pH = 7.4): 0.28128895
• Log P: 0.28128907
• Molar Refractivity: 27.5308 cm^3
• Polarizability: 10.130987 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%