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

• ChemBase ID: 40429
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: c1(sc(nc1C)c1cc(ccc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-5-4-6-10(7-9)14(15,16)17/h4-7H,3H2,1-2H3
• InChIKey: PHSFBESZXIUREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate; Ethyl 4-methyl-2-[3-(trifluoromethyl)phenyl]thiazole-5-carboxylate 97%

Database IDs

• CAS Number: 144061-14-3
• MDL Number: MFCD00142047
• PubChem SID: 162045192
• PubChem CID: 2774390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.158749
• LogD (pH = 7.4): 4.158752
• Log P: 4.158752
• Molar Refractivity: 83.4912 cm^3
• Polarizability: 27.589134 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

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

Product Information

• Purity: >95%