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

• ChemBase ID: 83135
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: n1c(CCl)onc1c1cccs1
• Canonical SMILES: ClCc1onc(n1)c1cccs1
• InChI: InChI=1S/C7H5ClN2OS/c8-4-6-9-7(10-11-6)5-2-1-3-12-5/h1-3H,4H2
• InChIKey: YOUDLOUFERNGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63417-81-2
• MDL Number: MFCD03407322
• PubChem SID: 162070254
• PubChem CID: 736830

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: 58.169 cm^3
• Polarizability: 18.154762 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Partition Coefficient: 1.678
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%; 95+%