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

• ChemBase ID: 799538
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1c(ncc1Br)c1ccccc1
• Canonical SMILES: Brc1cnc(o1)c1ccccc1
• InChI: InChI=1S/C9H6BrNO/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: MSXVETKZQOUBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92629-11-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4090152
• LogD (pH = 7.4): 2.4090157
• Log P: 2.4090157
• Molar Refractivity: 59.2738 cm^3
• Polarizability: 19.436464 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%