2-(4-bromophenyl)-1,3-benzoxazole

• ChemBase ID: 306989
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: n1c(oc2c1cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
• InChIKey: RBVHJNZMSBQFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-benzoxazole
• Synonyms: 2-(4-bromophenyl)-1,3-benzoxazole

Database IDs

• CAS Number: 3164-13-4
• MDL Number: MFCD00168898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1133866
• LogD (pH = 7.4): 4.113388
• Log P: 4.113388
• Molar Refractivity: 75.4475 cm^3
• Polarizability: 26.760115 Å^3
• Polar Surface Area: 26.03 Å^2