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

• ChemBase ID: 237531
• Molecular Formular: C10H7Cl3N2O
• Molecular Mass: 277.53438
• Monoisotopic Mass: 275.96239589
• SMILES: c1(oc(nn1)c1cc(c(cc1)Cl)Cl)C(Cl)C
• Canonical SMILES: CC(c1nnc(o1)c1ccc(c(c1)Cl)Cl)Cl
• InChI: InChI=1S/C10H7Cl3N2O/c1-5(11)9-14-15-10(16-9)6-2-3-7(12)8(13)4-6/h2-5H,1H3
• InChIKey: LEBLICFRYNMLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12188339
• PubChem SID: 164293441
• PubChem CID: 43513133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.416718
• LogD (pH = 7.4): 3.416718
• Log P: 3.416718
• Molar Refractivity: 75.3826 cm^3
• Polarizability: 25.113297 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%