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

• ChemBase ID: 297231
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1cc(cc(c1)c1ccno1)CO
• Canonical SMILES: OCc1cccc(c1)c1ccno1
• InChI: InChI=1S/C10H9NO2/c12-7-8-2-1-3-9(6-8)10-4-5-11-13-10/h1-6,12H,7H2
• InChIKey: SWHCKCXOYJNIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,2-oxazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [3-(1,2-oxazol-5-yl)phenyl]methanol
• Synonyms: 5-(3-Methoxyphenyl)isoxazole

Database IDs

• MDL Number: MFCD13176591
• PubChem SID: 180682762
• PubChem CID: 73995161

CALCULATED PROPERTIES

• Acid pKa: 14.860607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1376655
• LogD (pH = 7.4): 1.1376679
• Log P: 1.1376679
• Molar Refractivity: 49.3296 cm^3
• Polarizability: 19.722578 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C/0.46mm
• Refractive Index: 1.5860

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%