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

• ChemBase ID: 57521
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: o1nc(nc1CCl)C(C)C
• Canonical SMILES: ClCc1onc(n1)C(C)C
• InChI: InChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)10-9-6/h4H,3H2,1-2H3
• InChIKey: DZQYANBJKKYDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54042-97-6
• MDL Number: MFCD08691639
• PubChem SID: 162062284
• PubChem CID: 13478509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2764516
• LogD (pH = 7.4): 2.2764516
• Log P: 2.2764516
• Molar Refractivity: 39.6938 cm^3
• Polarizability: 14.649555 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%