2-(1,2-oxazol-3-yl)phenol

• ChemBase ID: 811999
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(c(cccc1)c1nocc1)O
• Canonical SMILES: Oc1ccccc1c1ccon1
• InChI: InChI=1S/C9H7NO2/c11-9-4-2-1-3-7(9)8-5-6-12-10-8/h1-6,11H
• InChIKey: PFNKRICCWLHZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-3-yl)phenol
• IUPAC Traditional name: 2-(1,2-oxazol-3-yl)phenol
• Synonyms: 2-ISOXAZOL-3-YL-PHENOL

Database IDs

• CAS Number: 61348-48-9

CALCULATED PROPERTIES

• Acid pKa: 8.947562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0671475
• LogD (pH = 7.4): 2.055248
• Log P: 2.0673015
• Molar Refractivity: 44.2451 cm^3
• Polarizability: 17.87029 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%