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

• ChemBase ID: 272839
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: c1(nonc1C)CCl
• Canonical SMILES: Cc1nonc1CCl
• InChI: InChI=1S/C4H5ClN2O/c1-3-4(2-5)7-8-6-3/h2H2,1H3
• InChIKey: INOQCOXZPZSNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62642-47-1
• MDL Number: MFCD01875219
• PubChem SID: 164328749
• PubChem CID: 7010117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36217526
• LogD (pH = 7.4): 0.36217526
• Log P: 0.36217526
• Molar Refractivity: 30.3648 cm^3
• Polarizability: 11.0372925 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%; 96%