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

• ChemBase ID: 43493
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1coc(c1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cnco1
• InChI: InChI=1S/C10H9NO2/c12-6-8-1-3-9(4-2-8)10-5-11-7-13-10/h1-5,7,12H,6H2
• InChIKey: KUGBYBXRZICBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,3-oxazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [4-(1,3-oxazol-5-yl)phenyl]methanol
• Synonyms: [4-(1,3-Oxazol-5-yl)phenyl]methanol; [4-(1,3-Oxazol-5-yl)phenyl]methanol; 4-(1,3-Oxazol-5-yl)benzyl alcohol; 5-[4-(Hydroxymethyl)phenyl]-1,3-oxazole

Database IDs

• CAS Number: 179057-18-2
• MDL Number: MFCD02682042
• PubChem SID: 162048256
• PubChem CID: 45588265

CALCULATED PROPERTIES

• Acid pKa: 14.910346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7150078
• LogD (pH = 7.4): 0.7150138
• Log P: 0.7150139
• Molar Refractivity: 48.597 cm^3
• Polarizability: 19.718761 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%