(5-phenyl-1,2-oxazol-3-yl)methanol

• ChemBase ID: 41885
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(cc(no1)CO)c1ccccc1
• Canonical SMILES: OCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2
• InChIKey: BPAFLGGUEBMWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,2-oxazol-3-yl)methanol
• IUPAC Traditional name: (5-phenyl-1,2-oxazol-3-yl)methanol
• Synonyms: (5-Phenyl-3-isoxazolyl)methanol; (5-phenylisoxazol-3-yl)methanol; (5-phenyl-1,2-oxazol-3-yl)methanol

Database IDs

• CAS Number: 1619-37-0
• MDL Number: MFCD01444104
• PubChem SID: 162046648
• PubChem CID: 1481082

CALCULATED PROPERTIES

• Acid pKa: 13.721988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2191395
• LogD (pH = 7.4): 1.2191396
• Log P: 1.2191398
• Molar Refractivity: 48.8074 cm^3
• Polarizability: 19.72483 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C
• Partition Coefficient: 1.813
• Hydrophobicity(logP): 1.181

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%