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

• ChemBase ID: 306990
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: c1(nc2c(o1)cccc2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
• InChIKey: KHEXVASQRAJENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99586-31-9
• MDL Number: MFCD01565105

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: 26.761013 Å^3
• Polar Surface Area: 26.03 Å^2