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

• ChemBase ID: 300042
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c1cc(sc1)Cc1nc(on1)CCl
• Canonical SMILES: ClCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C8H7ClN2OS/c9-5-8-10-7(11-12-8)4-6-2-1-3-13-6/h1-3H,4-5H2
• InChIKey: GTOAVBZDTOHAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-Chloromethyl-3-(2-thienylmethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD16779381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.808035
• LogD (pH = 7.4): 2.808035
• Log P: 2.808035
• Molar Refractivity: 52.1042 cm^3
• Polarizability: 19.240314 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%