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

• ChemBase ID: 96624
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-6,8H,2,7H2,1H3
• InChIKey: MZVGKOLXAQXCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 680215-92-3
• MDL Number: MFCD01765079
• PubChem SID: 162083273
• PubChem CID: 2781822

CALCULATED PROPERTIES

• Acid pKa: 19.503607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0608177
• LogD (pH = 7.4): 4.060956
• Log P: 4.060958
• Molar Refractivity: 82.795 cm^3
• Polarizability: 27.66302 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.8-40.6°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%