[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 39755
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: n1c(cc(o1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1onc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-5,13H,6H2
• InChIKey: YJIXYDFXXAWEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-Chlorophenyl)-5-isoxazolyl]methanol

Database IDs

• CAS Number: 206055-90-5
• MDL Number: MFCD01935957
• PubChem SID: 161003062
• PubChem CID: 2763309

CALCULATED PROPERTIES

• Acid pKa: 13.311481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1275625
• LogD (pH = 7.4): 2.1275623
• Log P: 2.127563
• Molar Refractivity: 53.7624 cm^3
• Polarizability: 21.585686 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%