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

• ChemBase ID: 804461
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)O
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)O
• InChI: InChI=1S/C7H6F3NO3S/c1-2-14-5(12)3-4(7(8,9)10)11-6(13)15-3/h2H2,1H3,(H,11,13)
• InChIKey: CTGOETARURNCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72850-53-4

CALCULATED PROPERTIES

• Acid pKa: 7.877318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7674055
• LogD (pH = 7.4): 2.6503263
• Log P: 2.7691464
• Molar Refractivity: 44.8803 cm^3
• Polarizability: 16.75692 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%