5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 92617
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1c(nc(c2cc(ccc2)Br)o1)C
• Canonical SMILES: Brc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C9H7BrN2O/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,1H3
• InChIKey: CAJCGTZYHFBZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole; 3-(3-Methyl-1,2,4-oxazol-5-yl)bromobenzene; 5-(3-Bromophenyl)-3-methyl-1,2,4-oxadiazole 97%

Database IDs

• CAS Number: 160377-58-2
• MDL Number: MFCD08435902
• PubChem SID: 162079315
• PubChem CID: 19703124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1287246
• LogD (pH = 7.4): 3.128725
• Log P: 3.128725
• Molar Refractivity: 64.0229 cm^3
• Polarizability: 20.307177 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C
• Partition Coefficient: 2.905
• Hydrophobicity(logP): 2.728

Safety Information

• Storage Warning: Irritant/Harmful

Product Information

• Purity: 95%; 95+%; 97%