5-bromo-2-phenyl-1,3-benzoxazole

• ChemBase ID: 306549
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: n1c(oc2c1cc(cc2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)c1ccccc1
• InChI: InChI=1S/C13H8BrNO/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: WOTNVYMPQOWYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenyl-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-phenyl-1,3-benzoxazole
• Synonyms: 5-bromo-2-phenyl-1,3-benzoxazole

Database IDs

• CAS Number: 69918-19-0
• MDL Number: MFCD09055181

CALCULATED PROPERTIES

• Molar Refractivity: 75.4475 cm^3
• Polarizability: 26.761337 Å^3
• Polar Surface Area: 26.03 Å^2
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.113387
• LogD (pH = 7.4): 4.113388
• Log P: 4.113388