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

• ChemBase ID: 811905
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: C(O)c1onc(c1)c1ccc(cc1)Br
• Canonical SMILES: OCc1onc(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-5,13H,6H2
• InChIKey: CBTFIJPSRUYXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-bromophenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-BROMO-PHENYL)-ISOXAZOL-5-YL]-METHANOL

Database IDs

• CAS Number: 206055-91-6

CALCULATED PROPERTIES

• Acid pKa: 13.311418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2922707
• LogD (pH = 7.4): 2.2922704
• Log P: 2.292271
• Molar Refractivity: 56.5804 cm^3
• Polarizability: 22.490395 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%