Description

3-Methylbenzotrifluoride (CAS No. 401-79-6) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₇F₃. Also known as 1-methyl-3-(trifluoromethyl)benzene or 3-Trifluoromethyltoluene, this specialty chemical is widely utilized in organic synthesis, pharmaceuticals, and agrochemical research due to its unique trifluoromethyl group, which enhances reactivity and stability. Our product is rigorously tested to ensure ≥98% purity (GC), making it ideal for demanding laboratory and industrial applications. Supplied in amber glass bottles or sealed containers to prevent degradation, it is suitable for use as a solvent, intermediate, or reagent in advanced chemical processes. Store in a cool, dry place away from incompatible materials.

Properties

• CAS Number: 401-79-6
• Complexity: 128
• IUPAC Name: 1-methyl-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
• InChI Key: VJYXZJGDFJJDGF-UHFFFAOYSA-N
• Exact Mass: 160.04998471
• Molecular Formula: C8H7F3
• Molecular Weight: 160.14
• SMILES: CC1=CC(=CC=C1)C(F)(F)F
• Monoisotopic Mass: 160.04998471
• Synonyms: 3-Methylbenzotrifluoride, 1-methyl-3-(trifluoromethyl)benzene, 626-022-6, 401-79-6, 3-Trifluoromethyltoluene, Benzene, 1-methyl-3-(trifluoromethyl)-, MFCD00190105, 3-(Trifluoromethyl)toluene, 3-methyl-1-(trifluoromethyl)benzene, 3-methyl benzotrifluoride, a,a,a-Trifluoro-m-xylene, SCHEMBL95846, SCHEMBL97209, SCHEMBL148048, SCHEMBL457652, SCHEMBL596022, 3-Methylbenzotrifluoride, 98%, SCHEMBL1067884, SCHEMBL2095828, SCHEMBL2095830, SCHEMBL9901933, SCHEMBL9902388, SCHEMBL9902537, DTXSID10193139, SBB087415, 1-methyl-3-(trifluoromethyl)-benzene, AKOS006222503, AC-4150, CS-W010879, PS-11764, DB-000364, M2944, ST50407097, m-Xylene, .alpha.,.alpha.,.alpha.-trifluoro-, 3-(Trifluoromethyl)toluene, alpha,alpha,alpha-Trifluoro-m-xylene

Application

3-Methylbenzotrifluoride is a versatile building block in organic synthesis, particularly in the preparation of pharmaceuticals and agrochemicals. Its trifluoromethyl group imparts electron-withdrawing properties, making it valuable in cross-coupling reactions and as a precursor for fluorinated compounds. This compound is also employed as a solvent in specialty chemical formulations and as a reagent in catalytic processes. Researchers leverage its stability and reactivity in the development of novel materials and active ingredients.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.6%): 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 (97.8%)
• Eye Irrit. 2 (97.8%)
• STOT SE 3 (95.6%)

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