3-bromo-5-(4-fluorophenyl)-1,2-oxazole

• ChemBase ID: 64135
• Molecular Formular: C9H5BrFNO
• Molecular Mass: 242.0445032
• Monoisotopic Mass: 240.95385401
• SMILES: c1c(onc1Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1onc(c1)Br
• InChI: InChI=1S/C9H5BrFNO/c10-9-5-8(13-12-9)6-1-3-7(11)4-2-6/h1-5H
• InChIKey: PZNNZGICSJRAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(4-fluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-(4-fluorophenyl)-1,2-oxazole
• Synonyms: 3-Bromo-5-(4-fluorophenyl)isoxazole

Database IDs

• CAS Number: 903130-97-2
• MDL Number: MFCD06660142
• PubChem SID: 162029874
• PubChem CID: 2763226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0219944
• LogD (pH = 7.4): 3.0219944
• Log P: 3.0219944
• Molar Refractivity: 51.1951 cm^3
• Polarizability: 19.85544 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%