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

• ChemBase ID: 264681
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(occ1CO)c1ccccc1
• Canonical SMILES: OCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2
• InChIKey: FSDBXQYHHCUEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-oxazol-4-yl)methanol
• IUPAC Traditional name: (2-phenyl-1,3-oxazol-4-yl)methanol
• Synonyms: (2-phenyl-1,3-oxazol-4-yl)methanol; (2-PHENYL-OXAZOL-4-YL)-METHANOL

Database IDs

• CAS Number: 59398-98-0
• MDL Number: MFCD06738534
• PubChem SID: 164320591
• PubChem CID: 15555156

CALCULATED PROPERTIES

• Acid pKa: 13.7294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.254029
• LogD (pH = 7.4): 1.2540294
• Log P: 1.2540296
• Molar Refractivity: 58.1627 cm^3
• Polarizability: 19.037638 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%; 98%