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

• ChemBase ID: 40364
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: c1(nnc(o1)CCl)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-4-8-13-14-9(15-8)6-2-1-5(11)3-7(6)12/h1-3H,4H2
• InChIKey: PRFJGLYRTYUAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06797383
• PubChem SID: 162045127
• PubChem CID: 2763460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8479536
• LogD (pH = 7.4): 2.8479538
• Log P: 2.8479538
• Molar Refractivity: 70.8887 cm^3
• Polarizability: 23.284882 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C; 87 - 89°C
• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%