5-(chloromethyl)-3-propyl-1,2,4-oxadiazole

• ChemBase ID: 53239
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(noc1CCl)CCC
• Canonical SMILES: CCCc1noc(n1)CCl
• InChI: InChI=1S/C6H9ClN2O/c1-2-3-5-8-6(4-7)10-9-5/h2-4H2,1H3
• InChIKey: GBSUHSDLMMIZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884058-04-2
• MDL Number: MFCD09040601
• PubChem SID: 162058002
• PubChem CID: 16227917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1600294
• LogD (pH = 7.4): 2.1600294
• Log P: 2.1600294
• Molar Refractivity: 39.7203 cm^3
• Polarizability: 14.649747 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%