1,2-oxazole-4-carbaldehyde

• ChemBase ID: 813065
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: o1ncc(c1)C=O
• Canonical SMILES: O=Cc1conc1
• InChI: InChI=1S/C4H3NO2/c6-2-4-1-5-7-3-4/h1-3H
• InChIKey: BLOZNQVFQCOHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 1,2-oxazole-4-carbaldehyde
• Synonyms: ISOXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 65373-53-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.050293498
• LogD (pH = 7.4): 0.05029356
• Log P: 0.05029356
• Molar Refractivity: 24.084 cm^3
• Polarizability: 8.3169155 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%