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

• ChemBase ID: 246650
• Molecular Formular: C7H6F3NO3
• Molecular Mass: 209.1226496
• Monoisotopic Mass: 209.02997772
• SMILES: c1(nc(C(F)(F)F)oc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c1-2-13-5(12)4-3-14-6(11-4)7(8,9)10/h3H,2H2,1H3
• InChIKey: WLTXOCFHAKNLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11976753
• PubChem SID: 164302560
• PubChem CID: 53404550

CALCULATED PROPERTIES

• Acid pKa: 19.204304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9166658
• LogD (pH = 7.4): 1.9166658
• Log P: 1.7166659
• Molar Refractivity: 38.6202 cm^3
• Polarizability: 14.280071 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%; 98%