1,2-oxazole-3-carbaldehyde

• ChemBase ID: 63186
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: n1c(cco1)C=O
• Canonical SMILES: O=Cc1ccon1
• InChI: InChI=1S/C4H3NO2/c6-3-4-1-2-7-5-4/h1-3H
• InChIKey: WNVZOHNNPDZYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89180-61-0
• MDL Number: MFCD06739019
• PubChem SID: 162028925
• PubChem CID: 18373078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72483665
• LogD (pH = 7.4): 0.72483665
• Log P: 0.72483665
• Molar Refractivity: 23.6988 cm^3
• Polarizability: 8.320615 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 96%; 97%; 98%