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

• ChemBase ID: 97205
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: o1c(cnc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
• InChIKey: OISYVFVUDOSQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3-oxazole
• Synonyms: 5-(4-Fluorophenyl)-1,3-oxazole 97%

Database IDs

• CAS Number: 128101-19-9
• MDL Number: MFCD00085087
• PubChem SID: 162083816
• PubChem CID: 2737480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6250591
• LogD (pH = 7.4): 1.6250656
• Log P: 1.6250656
• Molar Refractivity: 41.9975 cm^3
• Polarizability: 16.908907 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C

Safety Information

• Storage Warning: Irritant