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

• ChemBase ID: 41546
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: c1c(ccc(c1)c1scc(n1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: SCZAGGBIOXLKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate; Ethyl 2-[4-(trifluoromethyl)phenyl]thiazole-4-carboxylate 97%

Database IDs

• CAS Number: 132089-39-5; 175204-88-3
• MDL Number: MFCD00179674
• PubChem SID: 162046309
• PubChem CID: 2737237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0807915
• LogD (pH = 7.4): 4.0807924
• Log P: 4.0807924
• Molar Refractivity: 78.7436 cm^3
• Polarizability: 25.851543 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C; 98 - 100 °C; 98-100°C

Safety Information

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

Product Information

• Purity: >95%