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

• ChemBase ID: 277357
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: n1c(noc1Cl)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Clc1onc(n1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H9ClN2O2/c15-14-16-13(17-19-14)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9H
• InChIKey: UVORXEAUVSBUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12845386
• PubChem SID: 164333267
• PubChem CID: 53534935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.523499
• LogD (pH = 7.4): 4.523499
• Log P: 4.523499
• Molar Refractivity: 83.3519 cm^3
• Polarizability: 28.08757 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 4.423

Product Information

• Purity: 95%