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

• ChemBase ID: 255317
• Molecular Formular: C3H3ClN2O
• Molecular Mass: 118.52172
• Monoisotopic Mass: 117.99339041
• SMILES: n1c(onc1)CCl
• Canonical SMILES: ClCc1ncno1
• InChI: InChI=1S/C3H3ClN2O/c4-1-3-5-2-6-7-3/h2H,1H2
• InChIKey: FOZBRFZFJCRLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971529
• PubChem SID: 164311227
• PubChem CID: 21698422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3116801
• LogD (pH = 7.4): 0.3116801
• Log P: 0.3116801
• Molar Refractivity: 25.868 cm^3
• Polarizability: 9.310168 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.056

Product Information

• Purity: 95%