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

• ChemBase ID: 306991
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: c1(nc2c(o1)cccc2)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H8BrNO/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H
• InChIKey: IAOINCALAKEDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73552-42-8
• MDL Number: MFCD00168891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.113387
• LogD (pH = 7.4): 4.113388
• Log P: 4.113388
• Molar Refractivity: 75.4475 cm^3
• Polarizability: 26.766104 Å^3
• Polar Surface Area: 26.03 Å^2