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

• ChemBase ID: 811007
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: C(O)c1nc(oc1)c1c(cccc1)Br
• Canonical SMILES: OCc1coc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H8BrNO2/c11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: HRKGJMOUAJGHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-02-2

CALCULATED PROPERTIES

• Acid pKa: 13.718916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0227818
• LogD (pH = 7.4): 2.022782
• Log P: 2.022782
• Molar Refractivity: 65.7855 cm^3
• Polarizability: 21.87056 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%