ethyl 2-hydroxy-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 804414
• Molecular Formular: C7H6F3NO4
• Molecular Mass: 225.1220496
• Monoisotopic Mass: 225.02489234
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)O
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)O
• InChI: InChI=1S/C7H6F3NO4/c1-2-14-5(12)3-4(7(8,9)10)11-6(13)15-3/h2H2,1H3,(H,11,13)
• InChIKey: HIFLOQBETANOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: ETHYL 4-TRIFLUOROMETHYL-2-HYDROXYOXAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 78492-21-4

CALCULATED PROPERTIES

• Acid pKa: 6.584439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8058063
• LogD (pH = 7.4): 0.99011916
• Log P: 1.8398067
• Molar Refractivity: 40.4747 cm^3
• Polarizability: 15.031645 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%