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

• ChemBase ID: 80470
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1c(c2ccccc2)c(c(o1)C)CO
• Canonical SMILES: OCc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: GHGWDZCXZRWQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18718-79-1
• MDL Number: MFCD02677724
• PubChem SID: 162067590
• PubChem CID: 2776149

CALCULATED PROPERTIES

• Acid pKa: 14.3911495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.803075
• LogD (pH = 7.4): 1.8030784
• Log P: 1.8030784
• Molar Refractivity: 54.2298 cm^3
• Polarizability: 21.486082 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%