3-(4-bromophenyl)-1,2,4-oxadiazole

• ChemBase ID: 90229
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c(c2ccc(cc2)Br)nco1
• Canonical SMILES: Brc1ccc(cc1)c1nocn1
• InChI: InChI=1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H
• InChIKey: OOQNOWMRFJKXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-bromophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-bromophenyl)-1,2,4-oxadiazole; 3-(4-Bromophenyl)-1,2,4-oxadiazole 96%

Database IDs

• CAS Number: 16013-07-3
• MDL Number: MFCD09027281
• PubChem SID: 162077066
• PubChem CID: 25307214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8908587
• LogD (pH = 7.4): 2.8908587
• Log P: 2.8908587
• Molar Refractivity: 59.708 cm^3
• Polarizability: 18.566986 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.459

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%