2-bromo-4-(trifluoromethyl)-1,3-oxazole

• ChemBase ID: 813734
• Molecular Formular: C4HBrF3NO
• Molecular Mass: 215.9560496
• Monoisotopic Mass: 214.91936032
• SMILES: o1c(nc(c1)C(F)(F)F)Br
• Canonical SMILES: FC(c1coc(n1)Br)(F)F
• InChI: InChI=1S/C4HBrF3NO/c5-3-9-2(1-10-3)4(6,7)8/h1H
• InChIKey: GOJLDYZMFAQWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)-1,3-oxazole
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)-1,3-oxazole
• Synonyms: 2-bromo-4-(trifluoromethyl)oxazole

Database IDs

• CAS Number: 1060816-14-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2429032
• LogD (pH = 7.4): 2.2429032
• Log P: 2.2429032
• Molar Refractivity: 29.9939 cm^3
• Polarizability: 11.4355 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%