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

• ChemBase ID: 53957
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: c1(CCl)noc(n1)C
• Canonical SMILES: ClCc1noc(n1)C
• InChI: InChI=1S/C4H5ClN2O/c1-3-6-4(2-5)7-8-3/h2H2,1H3
• InChIKey: ZFYVXZGJPJTIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1192-80-9
• MDL Number: MFCD01809083
• PubChem SID: 162058720
• PubChem CID: 302157

CALCULATED PROPERTIES

• 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: 11.03429 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%