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

• ChemBase ID: 115248
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(cc(no1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2
• InChIKey: WTWQKJNNBWALNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81282-13-5
• MDL Number: MFCD01444076
• PubChem SID: 162100297
• PubChem CID: 3613526

CALCULATED PROPERTIES

• Acid pKa: 13.721909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8231843
• LogD (pH = 7.4): 1.8231843
• Log P: 1.8231845
• Molar Refractivity: 53.6122 cm^3
• Polarizability: 21.589552 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.405

Product Information

• Purity: 95+%