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

• ChemBase ID: 251864
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: n1c(onc1CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1noc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: REASHIJFDMZTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 166179-37-9
• MDL Number: MFCD07838531
• PubChem SID: 164307774
• PubChem CID: 7131948

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: 61.3697 cm^3
• Polarizability: 19.140287 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%