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

• ChemBase ID: 306993
• Molecular Formular: C14H10BrNO
• Molecular Mass: 288.1393
• Monoisotopic Mass: 286.99457595
• SMILES: n1c(oc2c1cc(cc2)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C14H10BrNO/c15-11-6-7-13-12(9-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-7,9H,8H2
• InChIKey: GIXLJAZFGSWIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-41-4
• MDL Number: MFCD08691467

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.046019
• LogD (pH = 7.4): 4.0460224
• Log P: 4.0460224
• Molar Refractivity: 69.5085 cm^3
• Polarizability: 27.853483 Å^3
• Polar Surface Area: 26.03 Å^2