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

• ChemBase ID: 261972
• Molecular Formular: C7H4BrClN2OS
• Molecular Mass: 279.54146
• Monoisotopic Mass: 277.89162344
• SMILES: c1(nc(on1)CCl)c1cc(cs1)Br
• Canonical SMILES: ClCc1onc(n1)c1scc(c1)Br
• InChI: InChI=1S/C7H4BrClN2OS/c8-4-1-5(13-3-4)7-10-6(2-9)12-11-7/h1,3H,2H2
• InChIKey: DLOQLOKVVHKINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913040
• PubChem SID: 164317882
• PubChem CID: 45791944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3455362
• LogD (pH = 7.4): 3.3455362
• Log P: 3.3455362
• Molar Refractivity: 65.7918 cm^3
• Polarizability: 21.186594 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%