1,2-oxazole-5-carbaldehyde

• ChemBase ID: 78420
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: n1ccc(o1)C=O
• Canonical SMILES: O=Cc1ccno1
• InChI: InChI=1S/C4H3NO2/c6-3-4-1-2-5-7-4/h1-3H
• InChIKey: GSIPOZWLYGLXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 1,2-oxazole-5-carbaldehyde
• Synonyms: 5-Formylisoxazole; Isoxazole-5-carboxaldehyde; Isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 16401-14-2
• MDL Number: MFCD07778412
• PubChem SID: 162043187
• PubChem CID: 21817604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.029705407
• LogD (pH = 7.4): -0.029705318
• Log P: -0.029705316
• Molar Refractivity: 23.9615 cm^3
• Polarizability: 8.320157 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 97%