Description

4-Methylbenzotrifluoride (CAS No. 6140-17-6), also known as p-methylbenzotrifluoride or α,α,α-trifluoro-p-xylene, is a high-purity organic compound with the molecular formula C₈H₇F₃. This colorless to pale yellow liquid is a versatile fluorinated aromatic derivative widely used in pharmaceutical synthesis, agrochemical formulations, and advanced material science. Its unique trifluoromethyl group enhances lipophilicity and metabolic stability, making it a valuable intermediate for drug discovery and specialty chemical applications. With a boiling point of approximately 142-143°C and density of 1.19 g/cm³, it offers excellent solubility in organic solvents while maintaining low water solubility. Our product is rigorously tested to ensure ≥98% purity (GC analysis) and is supplied in amber glass bottles or specialized fluoropolymer-lined containers to prevent degradation. Suitable for nucleophilic substitution reactions, cross-coupling chemistry, and as a building block for liquid crystal materials.

Properties

• CAS Number: 6140-17-6
• Complexity: 120
• IUPAC Name: 1-methyl-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
• InChI Key: LRLRAYMYEXQKID-UHFFFAOYSA-N
• Exact Mass: 160.04998471
• Molecular Formula: C8H7F3
• Molecular Weight: 160.14
• SMILES: CC1=CC=C(C=C1)C(F)(F)F
• Monoisotopic Mass: 160.04998471
• Synonyms: 4-Methylbenzotrifluoride, 6140-17-6, 1-methyl-4-(trifluoromethyl)benzene, p-methylbenzotrifluoride, Benzene, 1-methyl-4-(trifluoromethyl)-, alpha,alpha,alpha-Trifluoro-p-xylene, EINECS 228-124-2, JH7JBW374B, p-Xylene, .alpha.,.alpha.,.alpha.-trifluoro-, DTXSID10210335, DTXCID10132826, p-Xylene, alpha,alpha,alpha-trifluoro-, 228-124-2, 4-(trifluoromethyl)toluene, MFCD00075476, 4-Trifluoromethyltoluene, 4-methyl-1-(trifluoromethyl)benzene, p-trifluoromethyltoluene, UNII-JH7JBW374B, SCHEMBL91414, SCHEMBL95798, SCHEMBL192799, SCHEMBL596857, 4-Methylbenzotrifluoride, 98%, SCHEMBL2094959, MCYOVGYZJSGLSR-UHFFFAOYSA-N, SBB087416, 1-methyl-4-(trifluoromethyl)-benzene, AKOS005145703, AC-4151, CS-W017941, SY016821, TS-02121, DB-053869, M2945, NS00045559, ST50405269, EN300-207863, alpha,alpha,alpha-Trifluoro-p-xylene, 1-Methyl-4-(trifluoromethyl)benzene

4-Methylbenzotrifluoride serves as a key fluorinated synthon in pharmaceutical development, particularly for creating CNS-active compounds and protease inhibitors. In material science, it’s employed as a precursor for specialty polymers with enhanced thermal and chemical resistance. The compound also finds use in agricultural chemistry for synthesizing advanced crop protection agents with improved environmental profiles.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.8%): 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 (100%)
• Skin Irrit. 2 (97.9%)
• Eye Irrit. 2 (97.9%)
• STOT SE 3 (95.8%)

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