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

• ChemBase ID: 246667
• Molecular Formular: C11H9ClF2N2O3
• Molecular Mass: 290.6505664
• Monoisotopic Mass: 290.02697628
• SMILES: n1c(noc1CCl)c1cc(c(OC(F)F)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(F)F)c1noc(n1)CCl
• InChI: InChI=1S/C11H9ClF2N2O3/c1-17-8-4-6(2-3-7(8)18-11(13)14)10-15-9(5-12)19-16-10/h2-4,11H,5H2,1H3
• InChIKey: ZKOVEAHABYHMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655336
• PubChem SID: 164302577
• PubChem CID: 4961963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3482056
• LogD (pH = 7.4): 3.3482056
• Log P: 3.3482056
• Molar Refractivity: 74.2144 cm^3
• Polarizability: 24.15148 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%