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

• ChemBase ID: 10277
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1cnoc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccno1
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
• InChIKey: JZCBQTRPILCIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,2-oxazole
• Synonyms: 5-(4-Fluorophenyl)-1,2-oxazole; 1-Fluoro-4-(1,2-oxazol-5-yl)benzene; 1-Fluoro-4-(isoxazol-5-yl)benzene; 5-(4-Fluorophenyl)isoxazole; 5-(4-Fluorophenyl)isoxazole; 5-(4-氟苯基)异恶唑

Database IDs

• CAS Number: 138716-37-7
• MDL Number: MFCD02183544
• PubChem SID: 160973584
• PubChem CID: 2774719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.047717
• LogD (pH = 7.4): 2.0477197
• Log P: 2.0477197
• Molar Refractivity: 42.7301 cm^3
• Polarizability: 16.912178 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-56°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 99%