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

• ChemBase ID: 92904
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1c(cnc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1cnco1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H
• InChIKey: GUYZQMXSOVOSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(3-bromophenyl)-1,3-oxazole
• Synonyms: 5-(3-Bromophenyl)-1,3-oxazole; 5-(3-Bromophenyl)-1,3-oxazole 97%; 5-(3-BroMophenyl)oxazole

Database IDs

• CAS Number: 243455-57-4
• MDL Number: MFCD05668970
• PubChem SID: 162079602
• PubChem CID: 2795565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2511103
• LogD (pH = 7.4): 2.2511163
• Log P: 2.2511163
• Molar Refractivity: 49.4039 cm^3
• Polarizability: 19.991768 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C; 57-61°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%