ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 44306
• Molecular Formular: C13H9F4NO2S
• Molecular Mass: 319.2746728
• Monoisotopic Mass: 319.02901241
• SMILES: c1cc(c(cc1c1scc(n1)C(=O)OCC)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C13H9F4NO2S/c1-2-20-12(19)10-6-21-11(18-10)7-3-4-8(9(14)5-7)13(15,16)17/h3-6H,2H2,1H3
• InChIKey: ZQVSUJZWSFVFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027134
• PubChem SID: 162049069
• PubChem CID: 18526231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2234936
• LogD (pH = 7.4): 4.2234945
• Log P: 4.2234945
• Molar Refractivity: 78.96 cm^3
• Polarizability: 25.705349 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

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

Product Information

• Purity: >95%