5-(4-bromophenyl)-1,2,4-oxadiazole

• ChemBase ID: 275197
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c(onc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ncno1
• InChI: InChI=1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H
• InChIKey: LKOQNAZZIVMSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(4-bromophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(4-bromophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD18839120
• PubChem SID: 164331107
• PubChem CID: 54593571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4447944
• LogD (pH = 7.4): 2.4447944
• Log P: 2.4447944
• Molar Refractivity: 59.3985 cm^3
• Polarizability: 18.568428 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%