Description

2-Chloro-1-fluoro-4-(trifluoromethyl)benzene (CAS: 78068-85-6) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₃ClF₄. This versatile intermediate is widely used in pharmaceutical synthesis, agrochemical production, and advanced material research due to its unique trifluoromethyl and halogen-substituted benzene structure. Our product is rigorously tested to ensure >98% purity (GC) and is available in research quantities with full analytical documentation including GC-MS, NMR, and HPLC data. Suitable for nucleophilic substitution reactions, cross-coupling chemistry, and as a building block for liquid crystal materials. Packaged under inert gas in amber glass bottles with PTFE-lined caps to ensure stability.

Properties

• CAS Number: 78068-85-6
• Complexity: 156
• IUPAC Name: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
• InChI Key: BKHVEYHSOXVAOP-UHFFFAOYSA-N
• Exact Mass: 197.9859404
• Molecular Formula: C7H3ClF4
• Molecular Weight: 198.54
• SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)F
• Monoisotopic Mass: 197.9859404
• Synonyms: 3-Chloro-4-fluorobenzotrifluoride, 78068-85-6, 2-chloro-1-fluoro-4-(trifluoromethyl)benzene, Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-, DTXSID1074884, DTXCID2048111, 616-586-1, MFCD00042207, 3-chloro-4-fluoro benzotrifluoride, 3-Cholor-4-fluorobenzo-trifluoride, 1-chloro-2-fluoro-5-(trifluoromethyl)benzene, 3-chloro-4-fluoro-1-(trifluoromethyl)benzene, 3-Chloro-alpha,alpha,alpha,4-tetrafluorotoluene, SCHEMBL230800, SCHEMBL715069, 3-chloro-4-fluoro-benzotrifluoride, 3-chloro-4-fluoro-benzo trifluoride, SBB092369, AKOS005255545, AC-4126, CS-W002201, SY016456, NS00009358, ST50407002, EN300-315783, 3-chloro-4-fluoro-alpha,alpha,alpha-trifluorotoluene, 1-Chloro-2-fluoro-5-(trifluoromethyl)-benzene; 3-Chloro-4-fluoro-alpha,alpha,alpha-trifluorotoluene, 2-Chloro-1-fluoro-4-(trifluoromethyl)benzene; 1-Chloro-2-fluoro-5-(trifluoromethyl)benzene;3-Chloro-4-fluorobenzotrifluoride;

This compound serves as a key intermediate in the synthesis of bioactive molecules, particularly in the development of fluorinated pharmaceuticals and crop protection agents. The trifluoromethyl group enhances metabolic stability and lipophilicity in drug candidates. Researchers utilize it in Suzuki-Miyaura coupling reactions to create complex aromatic systems. It’s also employed in materials science for developing specialty polymers with unique electronic properties.

Safety and Hazards

GHS Hazard Statements

• H226 (55.6%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (55.6%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (88.9%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.