Description

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid (CAS No. 129931-45-9) is a high-purity fluorinated benzoic acid derivative with the molecular formula C₈H₃ClF₄O₂. This compound is a versatile building block in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. Its unique structure, featuring chloro, fluoro, and trifluoromethyl substituents, enhances reactivity and stability, making it ideal for cross-coupling reactions, nucleophilic substitutions, and other advanced transformations. Available in >98% purity (HPLC), this product is rigorously tested for quality, ensuring consistent performance in research and industrial applications. Suitable for use under inert conditions, it is supplied in sealed packaging to maintain integrity.

Properties

• CAS Number: 129931-45-9
• Complexity: 256
• IUPAC Name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
• InChI: InChI=1S/C8H3ClF4O2/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H,14,15)
• InChI Key: UINXNXRHKMRASA-UHFFFAOYSA-N
• Exact Mass: 241.9757697
• Molecular Formula: C8H3ClF4O2
• Molecular Weight: 242.55
• SMILES: C1=C(C=C(C(=C1C(=O)O)F)Cl)C(F)(F)F
• Topological: 37.3
• Monoisotopic Mass: 241.9757697
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid, 129931-45-9, DTXSID10378686, DTXCID50329713, 630-212-4, Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-, MFCD01631509, SCHEMBL43365, 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZOICACID, SBB064307, AKOS005257761, AC-3934, PS-7551, CS-0108802, ST50407404, D76856, 2-Fluoro-3-chloro-5-trifluoromethyl-benzoic acid, 3-chloro-2-fluoro-5-trifluoromethyl benzoic acid, 3-Chloro-2-fluoro-5-trifluoromethyl-benzoic acid, 3-Chloro-2-fluoro-5-(trifluoromethyl) benzoic acid

Application

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid is widely used as an intermediate in the synthesis of active pharmaceutical ingredients (APIs) and agrochemicals. Its electron-withdrawing groups facilitate the construction of complex heterocycles and fluorinated compounds. Researchers employ it in Suzuki-Miyaura couplings and as a precursor for herbicides, fungicides, and bioactive molecules. The trifluoromethyl group enhances lipophilicity, making it valuable in drug design for improved metabolic stability.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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