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

• ChemBase ID: 84360
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(onc1c1ccccc1)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: XMSYUUPMPGDIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1822-94-2
• MDL Number: MFCD00512786
• PubChem SID: 162071476
• PubChem CID: 966714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9341598
• LogD (pH = 7.4): 2.9341598
• Log P: 2.9341598
• Molar Refractivity: 61.2791 cm^3
• Polarizability: 19.38888 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C
• Boiling Point: 114°C/1.1mm
• Partition Coefficient: 2.498

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%