3-bromo-5-phenyl-1,2,4-oxadiazole

• ChemBase ID: 308508
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c(onc1Br)c1ccccc1
• Canonical SMILES: Brc1noc(n1)c1ccccc1
• InChI: InChI=1S/C8H5BrN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: WJLDWMUZNIQXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-bromo-5-phenyl-1,2,4-oxadiazole
• Synonyms: 3-bromo-5-phenyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 23432-94-2
• MDL Number: MFCD06795878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.734645
• LogD (pH = 7.4): 2.734645
• Log P: 2.734645
• Molar Refractivity: 59.8732 cm^3
• Polarizability: 18.685207 Å^3
• Polar Surface Area: 38.92 Å^2