1,3-oxazole-5-carbaldehyde

• ChemBase ID: 293409
• Molecular Formular: C4H3NO2
• Molecular Mass: 97.07212
• Monoisotopic Mass: 97.01637834
• SMILES: O=Cc1cnco1
• Canonical SMILES: O=Cc1cnco1
• InChI: InChI=1S/C4H3NO2/c6-2-4-1-5-3-7-4/h1-3H
• InChIKey: YOFJBRZKRZUDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 1,3-oxazole-5-carbaldehyde
• Synonyms: 5-Oxazolecarboxaldehyde; oxazole-5-carbaldehyde

Database IDs

• CAS Number: 118994-86-8
• MDL Number: MFCD02179513
• PubChem SID: 180678940
• PubChem CID: 11829372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4523596
• LogD (pH = 7.4): -0.45235935
• Log P: -0.45235932
• Molar Refractivity: 23.2289 cm^3
• Polarizability: 8.315529 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%