3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2-oxazole

• ChemBase ID: 115254
• Molecular Formular: C10H6ClF2NO
• Molecular Mass: 229.6105464
• Monoisotopic Mass: 229.01059794
• SMILES: c1(c2c(cc(cc2)F)F)cc(no1)CCl
• Canonical SMILES: ClCc1noc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H6ClF2NO/c11-5-7-4-10(15-14-7)8-2-1-6(12)3-9(8)13/h1-4H,5H2
• InChIKey: NAVZGANGOKHRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2-oxazole
• Synonyms: 3-(chloromethyl)-5-(2,4-difluorophenyl)isoxazole

Database IDs

• MDL Number: MFCD09749403
• PubChem SID: 162100118
• PubChem CID: 33676722

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8591354
• LogD (pH = 7.4): 2.8591356
• Log P: 2.8591356
• Molar Refractivity: 52.2912 cm^3
• Polarizability: 20.368227 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.402

Product Information

• Purity: 95+%