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

• ChemBase ID: 813857
• Molecular Formular: C7H6F3NO3
• Molecular Mass: 209.1226496
• Monoisotopic Mass: 209.02997772
• SMILES: o1cnc(c1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncoc1C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c1-2-13-6(12)4-5(7(8,9)10)14-3-11-4/h3H,2H2,1H3
• InChIKey: VHEJZKRMHIXKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-(trifluoromethyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 122019-71-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.259122
• LogD (pH = 7.4): 1.259122
• Log P: 1.259122
• Molar Refractivity: 39.0205 cm^3
• Polarizability: 14.277853 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%