ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 44078
• Molecular Formular: C14H11F4NO2S
• Molecular Mass: 333.3012528
• Monoisotopic Mass: 333.04466248
• SMILES: c1(sc(c(n1)C)C(=O)OCC)c1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H11F4NO2S/c1-3-21-13(20)11-7(2)19-12(22-11)9-5-4-8(6-10(9)15)14(16,17)18/h4-6H,3H2,1-2H3
• InChIKey: PJEYGYRMGBUFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 317319-35-0
• MDL Number: MFCD12827820
• PubChem SID: 162048841
• PubChem CID: 21300977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3014526
• LogD (pH = 7.4): 4.3014536
• Log P: 4.3014536
• Molar Refractivity: 83.7076 cm^3
• Polarizability: 27.436996 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%