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

• ChemBase ID: 249958
• Molecular Formular: C7H4BrClN2OS
• Molecular Mass: 279.54146
• Monoisotopic Mass: 277.89162344
• SMILES: c1(nnc(o1)CCl)c1sc(cc1)Br
• Canonical SMILES: ClCc1nnc(o1)c1ccc(s1)Br
• InChI: InChI=1S/C7H4BrClN2OS/c8-5-2-1-4(13-5)7-11-10-6(3-9)12-7/h1-2H,3H2
• InChIKey: KSHMYYGVWCHTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01885827
• PubChem SID: 164305868
• PubChem CID: 4962816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3517609
• LogD (pH = 7.4): 2.3517609
• Log P: 2.3517609
• Molar Refractivity: 64.9517 cm^3
• Polarizability: 21.219395 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%