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

• ChemBase ID: 39869
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n1c(noc1CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: BJVYSQGEJHKTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(Chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole; 5-Chloromethyl-3-(4-chloro-phenyl)-[1,2,4]oxadiazole; 5-Chloromethyl-3-(4-chlorophenyl)-1,2,4-oxadiazole 95+%

Database IDs

• CAS Number: 57238-75-2
• MDL Number: MFCD00119077
• PubChem SID: 161003176
• PubChem CID: 2735758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.498348
• LogD (pH = 7.4): 3.498348
• Log P: 3.498348
• Molar Refractivity: 66.0839 cm^3
• Polarizability: 21.313677 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C; 56°C; 61 - 63 °C; 61-63°C
• Hydrophobicity(logP): 2.871

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 97%