(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol

• ChemBase ID: 54251
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(CO)c(C)noc1c1ccccc1
• Canonical SMILES: OCc1c(C)noc1c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-8-10(7-13)11(14-12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: KVWBXAICROMJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: (3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol
• Synonyms: (3-Methyl-5-phenyl-isoxazol-4-yl)-methanol; (3-Methyl-5-phenylisoxazol-4-yl)methanol

Database IDs

• CAS Number: 113826-87-2
• MDL Number: MFCD03086125
• PubChem SID: 162059014
• PubChem CID: 2776519

CALCULATED PROPERTIES

• Acid pKa: 14.439444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2690225
• LogD (pH = 7.4): 1.2690378
• Log P: 1.2690381
• Molar Refractivity: 53.9211 cm^3
• Polarizability: 21.487179 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%