5-(4-chlorophenyl)-1,3-oxazole

• ChemBase ID: 76122
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: o1cncc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
• InChIKey: PJKPHOIIYXTDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3-oxazole
• Synonyms: 5-(4-Chlorophenyl)-1,3-oxazole

Database IDs

• CAS Number: 1008-94-2
• MDL Number: MFCD09258870
• PubChem SID: 162041037
• PubChem CID: 12871523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0864022
• LogD (pH = 7.4): 2.0864084
• Log P: 2.0864084
• Molar Refractivity: 46.5859 cm^3
• Polarizability: 19.1225 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant