ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 54117
• Molecular Formular: C6H7ClN2O3
• Molecular Mass: 190.58438
• Monoisotopic Mass: 190.01451977
• SMILES: c1(CCl)nc(on1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)CCl
• InChI: InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3H2,1H3
• InChIKey: JIKCEFWHWIEUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: Ethyl 3-chloromethyl-[1,2,4]oxadiazole-5-carboxylate

Database IDs

• CAS Number: 25977-19-9
• MDL Number: MFCD09749852
• PubChem SID: 162058880
• PubChem CID: 27282007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2824589
• LogD (pH = 7.4): 1.2824589
• Log P: 1.2824589
• Molar Refractivity: 42.3028 cm^3
• Polarizability: 15.665373 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%