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

• ChemBase ID: 96978
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: o1nc(c2ccc(cc2)F)nc1CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-9(13-14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: LMZZSCWNPOUYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1822-94-2; 721428-34-8
• MDL Number: MFCD06366746
• PubChem SID: 162083613
• PubChem CID: 2577552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0811305
• LogD (pH = 7.4): 3.0811305
• Log P: 3.0811305
• Molar Refractivity: 61.4955 cm^3
• Polarizability: 19.138998 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.301

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%