5-(2-bromophenyl)-1,2-oxazole

• ChemBase ID: 10248
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cnoc1c1ccccc1Br
• Canonical SMILES: Brc1ccccc1c1ccno1
• InChI: InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H
• InChIKey: CFIWXQDRNFECMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(2-bromophenyl)-1,2-oxazole
• Synonyms: 5-(2-Bromophenyl)-1,2-oxazole; 1-Bromo-2-(1,2-oxazol-5-yl)benzene; 5-(2-Bromophenyl)isoxazole

Database IDs

• CAS Number: 387358-52-3
• MDL Number: MFCD02183530
• PubChem SID: 160973555
• PubChem CID: 2735606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6737685
• LogD (pH = 7.4): 2.6737702
• Log P: 2.6737704
• Molar Refractivity: 50.1365 cm^3
• Polarizability: 19.999453 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: 97%; 98%