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

• ChemBase ID: 286573
• Molecular Formular: C8H3Cl3N2O
• Molecular Mass: 249.48122
• Monoisotopic Mass: 247.93109577
• SMILES: n1c(noc1Cl)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1onc(n1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H3Cl3N2O/c9-5-1-4(2-6(10)3-5)7-12-8(11)14-13-7/h1-3H
• InChIKey: RTZUNTATMZCBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12815824
• PubChem SID: 180672104
• PubChem CID: 60985450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.196383
• LogD (pH = 7.4): 4.196383
• Log P: 4.196383
• Molar Refractivity: 66.7207 cm^3
• Polarizability: 21.655256 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%