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

• ChemBase ID: 267005
• Molecular Formular: C8H4Cl2N2O
• Molecular Mass: 215.03616
• Monoisotopic Mass: 213.97006812
• SMILES: n1c(noc1Cl)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)Cl
• InChI: InChI=1S/C8H4Cl2N2O/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H
• InChIKey: BHOCHMUXMSYBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12774166
• PubChem SID: 164322915
• PubChem CID: 47002899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.632195
• LogD (pH = 7.4): 3.632195
• Log P: 3.632195
• Molar Refractivity: 61.9159 cm^3
• Polarizability: 19.699055 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%