5-(4-bromophenyl)-1,3-oxazole

• ChemBase ID: 40164
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1coc(c1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
• InChIKey: FEBCQOHEPVLTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-bromophenyl)-1,3-oxazole
• Synonyms: 5-(4-Bromophenyl)-1,3-oxazole; 5-(4-BroMophenyl)oxazole

Database IDs

• CAS Number: 72571-06-3
• MDL Number: MFCD02682015
• PubChem SID: 162044927
• PubChem CID: 2776418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.25111
• LogD (pH = 7.4): 2.2511163
• Log P: 2.2511163
• Molar Refractivity: 49.4039 cm^3
• Polarizability: 19.990988 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%