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

• ChemBase ID: 115247
• Molecular Formular: C10H7F2NO2
• Molecular Mass: 211.1648864
• Monoisotopic Mass: 211.04448491
• SMILES: c1(c2c(cc(cc2)F)F)cc(no1)CO
• Canonical SMILES: OCc1noc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H7F2NO2/c11-6-1-2-8(9(12)3-6)10-4-7(5-14)13-15-10/h1-4,14H,5H2
• InChIKey: ULPAADJUUMKRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(2,4-difluorophenyl)isoxazol-3-yl]methanol

Database IDs

• CAS Number: 934188-81-5
• MDL Number: MFCD09752378
• PubChem SID: 162099923
• PubChem CID: 33676701

CALCULATED PROPERTIES

• Acid pKa: 13.701803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5045435
• LogD (pH = 7.4): 1.5045434
• Log P: 1.5045437
• Molar Refractivity: 49.2402 cm^3
• Polarizability: 19.144804 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.154

Product Information

• Purity: 95+%