3-bromo-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 66725
• Molecular Formular: C4H2BrNO2
• Molecular Mass: 175.96818
• Monoisotopic Mass: 174.92689031
• SMILES: o1nc(cc1C=O)Br
• Canonical SMILES: Brc1cc(on1)C=O
• InChI: InChI=1S/C4H2BrNO2/c5-4-1-3(2-7)8-6-4/h1-2H
• InChIKey: RXGNLDFDLLMAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-bromo-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-Bromo-5-isoxazolecarboxaldehyde

Database IDs

• CAS Number: 128133-59-5; 220780-57-4
• MDL Number: MFCD09834813
• PubChem SID: 162032461
• PubChem CID: 14880838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94456935
• LogD (pH = 7.4): 0.94456935
• Log P: 0.94456935
• Molar Refractivity: 32.4265 cm^3
• Polarizability: 11.520255 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+%; 98%