ethyl 2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 41999
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: c1c(nc(s1)c1cc(ccc1)C(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,2,7H2,1H3
• InChIKey: HKPMEWPCXFJKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate
• Synonyms: Ethyl 2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetate

Database IDs

• CAS Number: 78743-00-7
• MDL Number: MFCD08056653
• PubChem SID: 162046762
• PubChem CID: 12953395

CALCULATED PROPERTIES

• Acid pKa: 19.498064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.060824
• LogD (pH = 7.4): 4.0609565
• Log P: 4.060958
• Molar Refractivity: 82.795 cm^3
• Polarizability: 27.664028 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%