5-chloro-3-(3,5-difluorophenyl)-1,2-oxazole

• ChemBase ID: 292042
• Molecular Formular: C9H4ClF2NO
• Molecular Mass: 215.5839664
• Monoisotopic Mass: 214.99494787
• SMILES: Fc1cc(cc(F)c1)c1noc(Cl)c1
• Canonical SMILES: Clc1onc(c1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C9H4ClF2NO/c10-9-4-8(13-14-9)5-1-6(11)3-7(12)2-5/h1-4H
• InChIKey: IPKTWEZJFMXOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(3,5-difluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-chloro-3-(3,5-difluorophenyl)-1,2-oxazole
• Synonyms: 5-Chloro-3-(3,5-difluorophenyl)isoxazole

Database IDs

• CAS Number: 359424-44-5
• MDL Number: MFCD11217005
• PubChem SID: 180677573
• PubChem CID: 18612664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9753258
• LogD (pH = 7.4): 2.975326
• Log P: 2.975326
• Molar Refractivity: 47.5029 cm^3
• Polarizability: 18.696112 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%