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

• ChemBase ID: 101432
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1c(oc(n1)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C9H7BrN2O/c1-6-11-12-9(13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
• InChIKey: PQSCYRJMPVYVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41421-03-8
• MDL Number: MFCD00491620
• PubChem SID: 162087950
• PubChem CID: 540693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8712729
• LogD (pH = 7.4): 1.8712732
• Log P: 1.8712732
• Molar Refractivity: 64.1487 cm^3
• Polarizability: 20.307129 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%; 97%