[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 37919
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: n1c(cc(o1)CO)c1ccc(cc1)F
• Canonical SMILES: OCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H8FNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-5,13H,6H2
• InChIKey: AXHZYGAOISWOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-Fluorophenyl)isoxazol-5-yl]methanol; [3-(4-Fluoro-phenyl)-isoxazol-5-yl]-methanol

Database IDs

• CAS Number: 206055-89-2
• MDL Number: MFCD06738489
• PubChem SID: 161001226
• PubChem CID: 22064141

CALCULATED PROPERTIES

• Acid pKa: 13.31183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6662198
• LogD (pH = 7.4): 1.6662197
• Log P: 1.6662202
• Molar Refractivity: 49.174 cm^3
• Polarizability: 19.383886 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%