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

• ChemBase ID: 40249
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(cc(o1)CO)c1ccccc1
• Canonical SMILES: OCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-6,12H,7H2
• InChIKey: CITYOBPAADIHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2-oxazol-5-yl)methanol
• IUPAC Traditional name: (3-phenyl-1,2-oxazol-5-yl)methanol
• Synonyms: (3-Phenyl-5-isoxazolyl)methanol; (3-phenylisoxazol-5-yl)methanol; (3-Phenylisoxazol-5-yl)methanol; 5-(Hydroxymethyl)-3-phenylisoxazole 97%

Database IDs

• CAS Number: 90924-12-2
• MDL Number: MFCD01928812
• PubChem SID: 162045012
• PubChem CID: 2763417

CALCULATED PROPERTIES

• Acid pKa: 13.311472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.523518
• LogD (pH = 7.4): 1.5235177
• Log P: 1.5235182
• Molar Refractivity: 48.9576 cm^3
• Polarizability: 19.721445 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C; 52.5-54.5°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%