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

• ChemBase ID: 249642
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n1c(noc1CCl)c1cc(Cl)ccc1
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5H2
• InChIKey: TWFGGYWZWDPXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51802-78-9
• MDL Number: MFCD07310999
• PubChem SID: 164305552
• PubChem CID: 4962557

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: 21.311636 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%; 98%