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

• ChemBase ID: 251403
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: c1(nnc(o1)CCl)c1c(F)cccc1
• Canonical SMILES: ClCc1nnc(o1)c1ccccc1F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-13-9(14-8)6-3-1-2-4-7(6)11/h1-4H,5H2
• InChIKey: KMTDGSLZOLNXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350672-17-2
• MDL Number: MFCD09041034
• PubChem SID: 164307313
• PubChem CID: 16767673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7825663
• LogD (pH = 7.4): 1.7825663
• Log P: 1.7825663
• Molar Refractivity: 61.4955 cm^3
• Polarizability: 19.148293 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%; 98%