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

• ChemBase ID: 68550
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1c(ncc1c1ccccc1)Br
• Canonical SMILES: Brc1ncc(o1)c1ccccc1
• InChI: InChI=1S/C9H6BrNO/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: KJUQKWSZCIOQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129053-70-9
• MDL Number: MFCD12828094
• PubChem SID: 162034281
• PubChem CID: 44203012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5464308
• LogD (pH = 7.4): 2.5464308
• Log P: 2.5464308
• Molar Refractivity: 49.4059 cm^3
• Polarizability: 20.120699 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%