3-chloro-5-phenyl-1,2,4-oxadiazole

• ChemBase ID: 59226
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: o1c(nc(n1)Cl)c1ccccc1
• Canonical SMILES: Clc1noc(n1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: KQNDRQCJJPCDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-chloro-5-phenyl-1,2,4-oxadiazole
• Synonyms: 3-Chloro-5-phenyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 23432-93-1
• MDL Number: MFCD17078858
• PubChem SID: 162063989
• PubChem CID: 14289419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.584592
• LogD (pH = 7.4): 2.584592
• Log P: 2.584592
• Molar Refractivity: 57.2743 cm^3
• Polarizability: 17.756037 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false