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

• ChemBase ID: 268140
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: n1c(onc1CO)c1ccc(cc1)F
• Canonical SMILES: OCc1noc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C9H7FN2O2/c10-7-3-1-6(2-4-7)9-11-8(5-13)12-14-9/h1-4,13H,5H2
• InChIKey: USFDLNBWFJBASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanol
• IUPAC Traditional name: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanol
• Synonyms: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanol

Database IDs

• MDL Number: MFCD09027668
• PubChem SID: 164324050
• PubChem CID: 23205019

CALCULATED PROPERTIES

• Acid pKa: 13.217978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.701501
• LogD (pH = 7.4): 1.7015003
• Log P: 1.701501
• Molar Refractivity: 58.3187 cm^3
• Polarizability: 17.917734 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.701

Product Information

• Purity: 95%