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

• ChemBase ID: 87978
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: o1cccc1c1cc(no1)CO
• Canonical SMILES: OCc1noc(c1)c1ccco1
• InChI: InChI=1S/C8H7NO3/c10-5-6-4-8(12-9-6)7-2-1-3-11-7/h1-4,10H,5H2
• InChIKey: NBBDGNIUCJFJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(furan-2-yl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(furan-2-yl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(2-furyl)isoxazol-3-yl]methanol; [5-(2-Furyl)isoxazol-3-yl]methanol 97%; [5-(2-furyl)-3-isoxazolyl]methanol

Database IDs

• CAS Number: 852180-63-3
• MDL Number: MFCD07772820
• PubChem SID: 162075018
• PubChem CID: 7164591

CALCULATED PROPERTIES

• Acid pKa: 13.656724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27938643
• LogD (pH = 7.4): 0.27938622
• Log P: 0.27938646
• Molar Refractivity: 41.1983 cm^3
• Polarizability: 16.61836 Å^3
• Polar Surface Area: 59.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91.5°C
• Partition Coefficient: 0.178

Product Information

• Purity: 95+%; 97%