Description

1-Fluoro-4-(trifluoromethyl)benzene (CAS No. 402-44-8), also known as 4-Fluorobenzotrifluoride, is a high-purity fluorinated aromatic compound with the molecular formula C₇H₄F₄. This specialty chemical is widely utilized in pharmaceutical, agrochemical, and material science research due to its unique trifluoromethyl and fluorine substituents, which enhance reactivity and stability. Its clear, colorless liquid form and well-defined structural properties make it ideal for precise synthetic applications. Packaged under inert gas to ensure longevity and purity, this compound is rigorously tested via GC, NMR, and HPLC to meet the highest industry standards. Suitable for use as an intermediate in cross-coupling reactions, nucleophilic substitutions, and as a building block for advanced fluorinated materials.

Properties

• CAS Number: 402-44-8
• Complexity: 121
• IUPAC Name: 1-fluoro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
• InChI Key: UNNNAIWPDLRVRN-UHFFFAOYSA-N
• Exact Mass: 164.02491278
• Molecular Formula: C7H4F4
• Molecular Weight: 164.10
• SMILES: C1=CC(=CC=C1C(F)(F)F)F
• Monoisotopic Mass: 164.02491278
• Synonyms: 4-Fluorobenzotrifluoride, 402-44-8, 1-Fluoro-4-(trifluoromethyl)benzene, p-Fluorobenzotrifluoride, Benzene, 1-fluoro-4-(trifluoromethyl)-, p-Fluorotrifluoromethylbenzene, p-(Trifluoromethyl)fluorobenzene, NSC 88289, EINECS 206-944-1, alpha,alpha,alpha,p-Tetrafluorotoluene, Toluene, p,alpha,alpha,alpha-tetrafluoro-, DTXSID5059951, DTXCID4039732, inchi=1/c7h4f4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4, alpha,alpha,alpha,4-Tetrafluorotoluene, MFCD00000399, 4-fluoro-1-(trifluoromethyl)benzene, C7H4F4, NSC88289, p-fluoro-benzotrifluoride, 4-fluoro benzotrifluoride, 4-fluoro-benzotrifluoride, 4-fluorobenzo-trifluoride, NCIOpen2_001285, SCHEMBL60519, 4-trifluoromethylfluorobenzene, SCHEMBL168026, SCHEMBL221426, 4-Fluorobenzotrifluoride, 98%, 1-fluoro-4-trifluoromethylbenzene, 4-trifluoromethyl-1-fluorobenzene, fluoro-4-(trifluoromethyl)benzene, 1-fluoro-4-trifluoromethyl benzene, 1-fluoro-4-trifluoromethyl-benzene, 1-(trifluoromethyl)-4-fluorobenzene, NSC-88289, SBB087758, .alpha.,.alpha.,p-Tetrafluorotoluene, 1-fluoro-4-(trifluoromethyl)-benzene, p,.alpha.,.alpha.-Tetrafluorotoluene, AKOS006222985, CS-W010841, AC-11404, F0357, NS00043201, ST50406422, .alpha.,.alpha.,.alpha.,p-Tetrafluorotoluene, EN300-64689, p,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene, D90667, Toluene, p,.alpha.,.alpha.,.alpha.-tetrafluoro-, F8881-5159, alpha,alpha,alpha,4-Tetrafluorotoluene; 1-Fluoro-4-(trifluoromethyl)benzene

Application

1-Fluoro-4-(trifluoromethyl)benzene serves as a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals. Its electron-withdrawing trifluoromethyl group facilitates electrophilic aromatic substitution reactions, making it valuable in drug discovery. The compound is also employed in material science for developing fluorinated polymers and coatings with enhanced chemical resistance. Researchers leverage its stability in high-temperature applications and catalytic processes.

Safety and Hazards

GHS Hazard Statements

• H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.9%): 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. 2 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.9%)

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