5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 101963
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: c1(nc(on1)CCl)c1c(Cl)cccc1Cl
• Canonical SMILES: ClCc1onc(n1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-4-7-13-9(14-15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
• InChIKey: HLKHQFLBFDOPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 117762-99-9
• MDL Number: MFCD00662585
• PubChem SID: 162088270
• PubChem CID: 2798826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0625362
• LogD (pH = 7.4): 4.0625362
• Log P: 4.0625362
• Molar Refractivity: 70.8887 cm^3
• Polarizability: 23.296295 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH