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

• ChemBase ID: 268450
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: c1(nnc(o1)CCl)c1c(Cl)cccc1Cl
• Canonical SMILES: ClCc1nnc(o1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-4-7-13-14-9(15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
• InChIKey: URYHWFUSDRWJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815570
• PubChem SID: 164324360
• PubChem CID: 20120743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8479538
• LogD (pH = 7.4): 2.8479538
• Log P: 2.8479538
• Molar Refractivity: 70.8887 cm^3
• Polarizability: 23.299032 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.213

Product Information

• Purity: 95%