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

• ChemBase ID: 810918
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: C(O)c1nc(oc1)c1ccc(cc1)Cl
• Canonical SMILES: OCc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: OAHOGFAVNUIRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-1,3-oxazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-chlorophenyl)-1,3-oxazol-4-yl]methanol
• Synonyms: [2-(4-CHLORO-PHENYL)-OXAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 22087-22-5

CALCULATED PROPERTIES

• Acid pKa: 13.729339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8580737
• LogD (pH = 7.4): 1.8580741
• Log P: 1.8580743
• Molar Refractivity: 62.9675 cm^3
• Polarizability: 20.92663 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%