4-(4-bromophenyl)-1,3-oxazole

• ChemBase ID: 797613
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1cnc(c1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ncoc1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-12-6-11-9/h1-6H
• InChIKey: JUZBHACCQAUBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(4-bromophenyl)-1,3-oxazole
• Synonyms: 4-(4-BroMophenyl)oxazole

Database IDs

• CAS Number: 54289-73-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.716965
• LogD (pH = 7.4): 2.7169654
• Log P: 2.7169654
• Molar Refractivity: 49.1544 cm^3
• Polarizability: 19.988924 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%