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

• ChemBase ID: 796299
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: o1cnc(c1)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1cocn1
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-2-7(4-8)9-5-12-6-11-9/h1-6H
• InChIKey: GCSVYXCQRFTJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 620971-54-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0909142
• LogD (pH = 7.4): 2.0909147
• Log P: 2.0909147
• Molar Refractivity: 41.748 cm^3
• Polarizability: 16.90955 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%