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

• ChemBase ID: 116985
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: c1(nnc(o1)CCl)c1sccc1
• Canonical SMILES: ClCc1nnc(o1)c1cccs1
• InChI: InChI=1S/C7H5ClN2OS/c8-4-6-9-10-7(11-6)5-2-1-3-12-5/h1-3H,4H2
• InChIKey: DKJUUMCXMOJMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(2-thienyl)-1,3,4-oxadiazole; 2-(chloromethyl)-5-thien-2-yl-1,3,4-oxadiazole

Database IDs

• CAS Number: 727374-87-0
• MDL Number: MFCD01885819
• PubChem SID: 162102266
• PubChem CID: 2402634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4170123
• LogD (pH = 7.4): 1.4170123
• Log P: 1.4170123
• Molar Refractivity: 58.169 cm^3
• Polarizability: 18.157185 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Partition Coefficient: 2.174
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%; 95+%