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

• ChemBase ID: 293952
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: CC(=O)c1ncco1
• Canonical SMILES: CC(=O)c1ncco1
• InChI: InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
• InChIKey: QCDUAXSWPGEYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77311-07-0
• PubChem SID: 180679483
• PubChem CID: 19782729

CALCULATED PROPERTIES

• Acid pKa: 13.112736
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14967044
• LogD (pH = 7.4): -0.14967124
• Log P: -0.14967039
• Molar Refractivity: 26.6474 cm^3
• Polarizability: 10.128762 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%