2-bromo-4-phenyl-1,3-oxazole

• ChemBase ID: 814646
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1c(nc(c1)c1ccccc1)Br
• Canonical SMILES: Brc1occ(n1)c1ccccc1
• InChI: InChI=1S/C9H6BrNO/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: PZEVPGXTKPDMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-phenyl-1,3-oxazole
• IUPAC Traditional name: 2-bromo-4-phenyl-1,3-oxazole
• Synonyms: 2-bromo-4-phenyloxazole

Database IDs

• CAS Number: 1060816-19-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.01228
• LogD (pH = 7.4): 3.01228
• Log P: 3.01228
• Molar Refractivity: 49.1564 cm^3
• Polarizability: 20.118465 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%