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

• ChemBase ID: 86536
• Molecular Formular: C10H7Cl3N2O2
• Molecular Mass: 293.53378
• Monoisotopic Mass: 291.95731051
• SMILES: n1c(onc1COc1cc(c(cc1)Cl)Cl)CCl
• Canonical SMILES: ClCc1onc(n1)COc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H7Cl3N2O2/c11-4-10-14-9(15-17-10)5-16-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2
• InChIKey: DJCNKUFLGYKHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3,4-dichlorophenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(3,4-dichlorophenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[(3,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole

Database IDs

• CAS Number: 263386-10-3
• MDL Number: MFCD00832949
• PubChem SID: 162073652
• PubChem CID: 2799289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.707336
• LogD (pH = 7.4): 3.707336
• Log P: 3.707336
• Molar Refractivity: 66.0641 cm^3
• Polarizability: 25.214296 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH