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

• ChemBase ID: 294585
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Brc1c(c2ccccc2)ocn1
• Canonical SMILES: Brc1ncoc1c1ccccc1
• InChI: InChI=1S/C9H6BrNO/c10-9-8(12-6-11-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: BTLWIEARIJZPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-phenyl-1,3-oxazole
• IUPAC Traditional name: 4-bromo-5-phenyl-1,3-oxazole
• Synonyms: 4-Bromo-5-phenyloxazole

Database IDs

• CAS Number: 740806-67-1
• PubChem SID: 180680116
• PubChem CID: 68424032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4566383
• LogD (pH = 7.4): 2.4566383
• Log P: 2.4566383
• Molar Refractivity: 50.2461 cm^3
• Polarizability: 20.057438 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%