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

• ChemBase ID: 85992
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n1c(c2cscc2)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1cscc1
• InChI: InChI=1S/C7H5ClN2OS/c8-3-6-9-7(11-10-6)5-1-2-12-4-5/h1-2,4H,3H2
• InChIKey: KHJYOJVUQYWASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184970-24-9
• MDL Number: MFCD00111629
• PubChem SID: 162073108
• PubChem CID: 2797043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6716607
• LogD (pH = 7.4): 2.6716607
• Log P: 2.6716607
• Molar Refractivity: 58.2591 cm^3
• Polarizability: 18.15151 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C; 69-70°C
• Hydrophobicity(logP): 1.841

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%