2-(5-bromofuran-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

• ChemBase ID: 251402
• Molecular Formular: C7H4BrClN2O2
• Molecular Mass: 263.47586
• Monoisotopic Mass: 261.91446706
• SMILES: c1(nnc(o1)CCl)c1oc(cc1)Br
• Canonical SMILES: ClCc1nnc(o1)c1ccc(o1)Br
• InChI: InChI=1S/C7H4BrClN2O2/c8-5-2-1-4(12-5)7-11-10-6(3-9)13-7/h1-2H,3H2
• InChIKey: ZSPWEMNFNASPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromofuran-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(5-bromofuran-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
• Synonyms: 2-(5-bromo-2-furyl)-5-(chloromethyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD08444092
• PubChem SID: 164307312
• PubChem CID: 16226857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1692191
• LogD (pH = 7.4): 1.1692191
• Log P: 1.1692191
• Molar Refractivity: 61.0748 cm^3
• Polarizability: 19.503637 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%