3-(4-chlorophenyl)-1,2-oxazole

• ChemBase ID: 796915
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: o1nc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccon1
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-6-12-11-9/h1-6H
• InChIKey: JEOLWVGGGFZWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,2-oxazole
• Synonyms: 3-(4-Chlorophenyl)isoxazole

Database IDs

• CAS Number: 31301-39-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.974911
• LogD (pH = 7.4): 2.9749117
• Log P: 2.9749117
• Molar Refractivity: 47.069 cm^3
• Polarizability: 19.122274 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%