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

• ChemBase ID: 249988
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: n1c(noc1CCl)c1cc(Br)ccc1
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C9H6BrClN2O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5H2
• InChIKey: KCMRCFPJJKBQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330270
• PubChem SID: 164305898
• PubChem CID: 4962842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7059054
• LogD (pH = 7.4): 3.7059054
• Log P: 3.7059054
• Molar Refractivity: 68.9019 cm^3
• Polarizability: 22.305956 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%; 98%