1,3-oxazole-2-carbaldehyde

• ChemBase ID: 77557
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: n1c(occ1)C=O
• Canonical SMILES: O=Cc1ncco1
• InChI: InChI=1S/C4H3NO2/c6-3-4-5-1-2-7-4/h1-3H
• InChIKey: TYHOSUCCUICRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-2-carbaldehyde
• IUPAC Traditional name: 1,3-oxazole-2-carbaldehyde
• Synonyms: 1,3-Oxazole-2-carboxaldehyde; oxazole-2-carbaldehyde

Database IDs

• CAS Number: 65373-52-6
• PubChem SID: 162042429
• PubChem CID: 14786609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29387715
• LogD (pH = 7.4): 0.2938772
• Log P: 0.2938772
• Molar Refractivity: 22.8154 cm^3
• Polarizability: 8.318484 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant

Product Information

• Purity: 96%; 97%; 98%