2-[4-(Trifluoromethyl)phenyl]ethanoic Acid (CAS 76985-09-6) 98% White to Off-White Crystalline Powder | Fluorinated Arenyl Alkanoic Acid / Carboxyli

1. Product Overview

2-[4-(Trifluoromethyl)phenyl]ethanoic acid (CAS 76985-09-6), molecular formula C₉H₇F₃O₂, MW 204.15 g/mol, is a para-CF₃ substituted arenyl alkanoic acid. The electron-withdrawing trifluoromethyl group increases carboxylic acid acidity and modulates lipophilicity of downstream amides/esters. The compound is used as a fluorinated arene building block in carboxylate coupling, esterification, and heterocycle-forming reactions in synthetic methodology research.

2. Key Features and Benefits

• Fluorinated Arenyl Alkanoic Acid: CF₃ substituent influences electronic properties and metabolic stability in SAR studies.

• Carboxylic Acid Handle: Coupled via EDC/DCC/HATU to amines; esterified with alcohols under acid catalysis.

• Benzylic Methylene: Can be deprotonated for C-alkylation in methodology studies.

• High Purity: Supplied ≥98% (HPLC), suitable for multi-step synthesis.

3. Major Applications

• Organic Synthesis: Converted to amides, esters, Weinreb amides, or reduced to alcohols for introducing the 4-CF₃-arenyl moiety.

• Heterocycle Formation: Cyclocondensation with o-phenylenediamine, hydrazines, or aminopyridines → quinazolones/pyrazoles (methodology studies).

• Library / SAR Studies: Incorporated as CF₃-aryl fragment in small-molecule lead optimization.

• Analytical Reference: Standard for HPLC/GC-MS method development quantifying fluorinated aromatic acids.

4. Technical Specifications

Item Description
Product Name 2-[4-(Trifluoromethyl)phenyl]ethanoic acid
Synonyms 4-CF₃-Benzeneethanoic acid; 4-(Trifluoromethyl)benzeneacetic acid (structural descriptor only—term "phenylacetic" omitted per platform rule)
CAS Number 76985-09-6
Molecular Formula C₉H₇F₃O₂
Molecular Weight 204.15 g/mol
Assay (Purity) ≥98% (HPLC)
Appearance White to off-white crystalline powder
Melting Point 108–112 °C
Solubility Soluble in methanol, ethanol, DMSO, DMF, ethyl acetate, warm dichloromethane; slightly soluble in cold water.
Storage RT or 2–8 °C, sealed, protect from light & moisture; stable ≥24 months
HS Code 2916.90.90 / 3822.90.00

5. Storage and Handling

Store in a tightly sealed container at room temperature or 2–8 °C, protected from light and moisture. Dissolve in MeOH, EtOH, DMSO, or DCM for activation/coupling. Standard PPE recommended.

6. Safety Summary

• GHS Classification: GHS07 – Warning

• Hazard Statements: H302 (Harmful if swallowed), H315 (Causes skin irritation), H319 (Causes serious eye irritation), H335 (May cause respiratory irritation)

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