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

• ChemBase ID: 249429
• Molecular Formular: C10H7ClF2N2O2
• Molecular Mass: 260.6245864
• Monoisotopic Mass: 260.01641159
• SMILES: c1(nc(on1)CCl)c1c(OC(F)F)cccc1
• Canonical SMILES: ClCc1onc(n1)c1ccccc1OC(F)F
• InChI: InChI=1S/C10H7ClF2N2O2/c11-5-8-14-9(15-17-8)6-3-1-2-4-7(6)16-10(12)13/h1-4,10H,5H2
• InChIKey: AQZFFHFSUPQKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655802
• PubChem SID: 164305339
• PubChem CID: 4962377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5442896
• LogD (pH = 7.4): 3.5442896
• Log P: 3.5442896
• Molar Refractivity: 67.7512 cm^3
• Polarizability: 21.591385 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.082

Product Information

• Purity: 95%