[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol

• ChemBase ID: 37920
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(cc(no1)CO)c1ccc(cc1)C
• Canonical SMILES: OCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-6,13H,7H2,1H3
• InChIKey: YPDITGIFBYDNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(4-Methylphenyl)isoxazol-3-yl]methanol

Database IDs

• CAS Number: 640291-93-6
• MDL Number: MFCD06199339
• PubChem SID: 161001227
• PubChem CID: 23006256

CALCULATED PROPERTIES

• Acid pKa: 13.723747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7325609
• LogD (pH = 7.4): 1.732561
• Log P: 1.7325612
• Molar Refractivity: 53.8486 cm^3
• Polarizability: 21.489431 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.111

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%