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

• ChemBase ID: 92521
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1c(c2cc(ccc2)Br)nc(o1)C
• Canonical SMILES: Brc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C9H7BrN2O/c1-6-11-9(12-13-6)7-3-2-4-8(10)5-7/h2-5H,1H3
• InChIKey: GTYLSVIVKRJHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160377-57-1
• MDL Number: MFCD08087563
• PubChem SID: 162079219
• PubChem CID: 8895139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1287248
• LogD (pH = 7.4): 3.128725
• Log P: 3.128725
• Molar Refractivity: 64.1487 cm^3
• Polarizability: 20.30594 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C
• Hydrophobicity(logP): 2.728

Product Information

• Purity: 95%; 97%