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

• ChemBase ID: 57503
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: o1c(nc(n1)C)CCl
• Canonical SMILES: Cc1nc(on1)CCl
• InChI: InChI=1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
• InChIKey: FYDQQEVRVKAASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1192-81-0
• MDL Number: MFCD08445357
• PubChem SID: 162062266
• PubChem CID: 12774825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0908202
• LogD (pH = 7.4): 1.0908202
• Log P: 1.0908202
• Molar Refractivity: 30.4924 cm^3
• Polarizability: 11.034072 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.836
• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%