1-(5-methyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 41661
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c(onc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnoc1C
• InChI: InChI=1S/C6H7NO2/c1-4(8)6-3-7-9-5(6)2/h3H,1-2H3
• InChIKey: MPBLCMAVTWOWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 1-(5-Methyl-4-isoxazolyl)-1-ethanone

Database IDs

• CAS Number: 6497-21-8
• MDL Number: MFCD01935998
• PubChem SID: 162046424
• PubChem CID: 2764059

CALCULATED PROPERTIES

• Acid pKa: 14.644515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.094999276
• LogD (pH = 7.4): 0.09500002
• Log P: 0.09500006
• Molar Refractivity: 33.0525 cm^3
• Polarizability: 11.8743105 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26 - 28 °C; 26-28°C
• Boiling Point: 54°C/0.25mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%