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

• ChemBase ID: 71641
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: o1nc(nc1Cl)c1ccccc1
• Canonical SMILES: Clc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: MOJYPXFSJLVCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 827-44-1
• MDL Number: MFCD09971531
• PubChem SID: 162037110
• PubChem CID: 12728443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.068007
• LogD (pH = 7.4): 3.068007
• Log P: 3.068007
• Molar Refractivity: 57.1111 cm^3
• Polarizability: 17.773272 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.325

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%