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

• ChemBase ID: 92511
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1c(c2ccccc2)oc(c1CO)C
• Canonical SMILES: OCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-8-10(7-13)12-11(14-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: AAQIALLSQXGHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanol
• IUPAC Traditional name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanol
• Synonyms: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanol; (5-Methyl-2-phenyl-1,3-oxazol-4-yl)methanol; 4-(Hydroxymethyl)-5-methyl-2-phenyl-1,3-oxazole 97%

Database IDs

• CAS Number: 70502-03-3
• MDL Number: MFCD08271881
• PubChem SID: 162079209
• PubChem CID: 11571932

CALCULATED PROPERTIES

• Acid pKa: 13.774959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4535881
• LogD (pH = 7.4): 1.4535906
• Log P: 1.4535909
• Molar Refractivity: 63.3124 cm^3
• Polarizability: 20.80166 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116.5-118.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%