5-chloro-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 806448
• Molecular Formular: C3H3ClN2O
• Molecular Mass: 118.52172
• Monoisotopic Mass: 117.99339041
• SMILES: o1nc(nc1Cl)C
• Canonical SMILES: Cc1noc(n1)Cl
• InChI: InChI=1S/C3H3ClN2O/c1-2-5-3(4)7-6-2/h1H3
• InChIKey: QDBFRHGFMDYIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-chloro-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-CHLORO-3-METHYL-1,2,4-OXADIAZOLE

Database IDs

• CAS Number: 67869-91-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2246673
• LogD (pH = 7.4): 1.2246674
• Log P: 1.2246674
• Molar Refractivity: 26.3244 cm^3
• Polarizability: 9.43659 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%