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

• ChemBase ID: 39724
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: c1cc(cc(c1)c1scc(n1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-4-3-5-9(6-8)13(14,15)16/h3-7H,2H2,1H3
• InChIKey: ZPJJUAUWQRNPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate; 4-(Ethoxycarbonyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole; 3-[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]benzotrifluoride

Database IDs

• CAS Number: 132089-39-5
• MDL Number: MFCD00142038
• PubChem SID: 161003031
• PubChem CID: 2744219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.080792
• LogD (pH = 7.4): 4.0807924
• Log P: 4.0807924
• Molar Refractivity: 78.7436 cm^3
• Polarizability: 25.852541 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96 °C; 93-96°C

Safety Information

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

Product Information

• Purity: >95%