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

• ChemBase ID: 816275
• Molecular Formular: C3H3ClN2O
• Molecular Mass: 118.52172
• Monoisotopic Mass: 117.99339041
• SMILES: o1c(nnc1)CCl
• Canonical SMILES: ClCc1nnco1
• InChI: InChI=1S/C3H3ClN2O/c4-1-3-6-5-2-7-3/h2H,1H2
• InChIKey: BQGOXMFAGHVQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-1,3,4-oxadiazole
• Synonyms: 2-(CHLOROMETHYL)-1,3,4-OXADIAZOLE

Database IDs

• CAS Number: 73315-63-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.38490593
• LogD (pH = 7.4): -0.3849059
• Log P: -0.3849059
• Molar Refractivity: 26.1775 cm^3
• Polarizability: 9.308239 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%