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

• ChemBase ID: 41449
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: c1(=O)sc(c([nH]1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F
• 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-oxo-4-(trifluoromethyl)-2,3-dihydro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2,3-dihydro-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-oxo-4-(trifluoromethyl)-2,3-dihydro-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 72850-53-4
• MDL Number: MFCD03425775
• PubChem SID: 162046212
• PubChem CID: 2783041

CALCULATED PROPERTIES

• Acid pKa: 6.501862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5704172
• LogD (pH = 7.4): 0.9360981
• Log P: 1.6067373
• Molar Refractivity: 48.1817 cm^3
• Polarizability: 17.50329 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%