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

• ChemBase ID: 54147
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: c1(C(=O)OCC)csc(n1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1csc(n1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-14-6(11-4)7(8,9)10/h3H,2H2,1H3
• InChIKey: WFUNYBAJYAWHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(trifluoromethyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 133046-46-5
• MDL Number: MFCD10568298
• PubChem SID: 162058910
• PubChem CID: 20079591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4335673
• LogD (pH = 7.4): 2.4335673
• Log P: 2.4335673
• Molar Refractivity: 43.1192 cm^3
• Polarizability: 16.010422 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+; 95+%