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

• ChemBase ID: 40372
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: n1c(oc(n1)CCl)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: ClCc1nnc(o1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-4-8-13-14-9(15-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2
• InChIKey: NTJXILNOEFQNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33575-81-4
• MDL Number: MFCD01886041
• PubChem SID: 162045135
• PubChem CID: 2763466

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: 23.293043 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%