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

• ChemBase ID: 799199
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C(O)c1oncc1c1c(cccc1)C
• Canonical SMILES: OCc1oncc1c1ccccc1C
• InChI: InChI=1S/C11H11NO2/c1-8-4-2-3-5-9(8)10-6-12-14-11(10)7-13/h2-6,13H,7H2,1H3
• InChIKey: LFDKEVYINYWBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylphenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [4-(2-methylphenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: (4-o-tolylisoxazol-5-yl)methanol

Database IDs

• CAS Number: 1383132-94-2

CALCULATED PROPERTIES

• Acid pKa: 13.841581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6510892
• LogD (pH = 7.4): 1.6510892
• Log P: 1.6510893
• Molar Refractivity: 54.3708 cm^3
• Polarizability: 21.489624 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%