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

• ChemBase ID: 86283
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n1c(c2cccs2)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1cccs1
• InChI: InChI=1S/C7H5ClN2OS/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4H2
• InChIKey: YVYZVJRSESVBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306936-06-1
• MDL Number: MFCD01571188
• PubChem SID: 162073399
• PubChem CID: 2798343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5737906
• LogD (pH = 7.4): 2.5737906
• Log P: 2.5737906
• Molar Refractivity: 58.0432 cm^3
• Polarizability: 18.157866 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 67-68°C
• Hydrophobicity(logP): 2.051

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%