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

• ChemBase ID: 288579
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: Brc1nc(c2ccccc2)no1
• Canonical SMILES: Brc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H5BrN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: YIZUZAUECBVCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1263279-50-0
• PubChem SID: 180674110
• PubChem CID: 46942184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3016005
• LogD (pH = 7.4): 3.3016005
• Log P: 3.3016005
• Molar Refractivity: 59.71 cm^3
• Polarizability: 18.69838 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%