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

• ChemBase ID: 799295
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C(O)c1onc(c1)c1c(cccc1)C
• Canonical SMILES: OCc1onc(c1)c1ccccc1C
• InChI: InChI=1S/C11H11NO2/c1-8-4-2-3-5-10(8)11-6-9(7-13)14-12-11/h2-6,13H,7H2,1H3
• InChIKey: BQNUCDAEKSZWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylphenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-methylphenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: (3-o-Tolyl-isoxazol-5-yl)-methanol

Database IDs

• CAS Number: 885273-56-3

CALCULATED PROPERTIES

• Acid pKa: 13.311075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0369394
• LogD (pH = 7.4): 2.0369391
• Log P: 2.0369396
• Molar Refractivity: 53.9988 cm^3
• Polarizability: 21.486967 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%