Description

1-Iodo-3-(trifluoromethyl)benzene (CAS No. 401-81-0) is a high-purity halogenated aromatic compound with the molecular formula C₇H₄F₃I. This specialized chemical is widely utilized in organic synthesis, pharmaceutical research, and material science due to its reactive iodine and electron-withdrawing trifluoromethyl group. The compound is supplied as a clear to pale-yellow liquid with stringent quality controls to ensure optimal performance in cross-coupling reactions, nucleophilic substitutions, and as a building block for advanced fluorinated materials. Ideal for researchers requiring precise functionalization of aromatic systems, it is packaged under inert conditions to maintain stability and purity. Available in various quantities to suit laboratory-scale and bulk applications.

Properties

• CAS Number: 401-81-0
• Complexity: 132
• IUPAC Name: 1-iodo-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
• InChI Key: IGISPMBUGPHLBY-UHFFFAOYSA-N
• Exact Mass: 271.93098
• Molecular Formula: C7H4F3I
• Molecular Weight: 272.01
• SMILES: C1=CC(=CC(=C1)I)C(F)(F)F
• Monoisotopic Mass: 271.93098
• Synonyms: 1-Iodo-3-(trifluoromethyl)benzene, 401-81-0, m-Iodobenzotrifluoride, Benzene, 1-iodo-3-(trifluoromethyl)-, m-(Trifluoromethyl)iodobenzene, Toluene, alpha,alpha,alpha-trifluoro-m-iodo-, EINECS 206-934-7, NSC 88322, inchi=1/c7h4f3i/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4, 3-Iodobenzotrifluoride, alpha,alpha,alpha-Trifluoro-m-iodotoluene, MFCD00001049, KW752XDX45, 1-iodo-3-trifluoromethylbenzene, NSC-88322, 3-Iodobenztrifluoride, 1-Iodo-3-(trifluoromethyl)benzene;1-Iodo-3-(trifluoromethyl)benzene, 3-Iodo-alpha,alpha,alpha-trifluorotoluene, 3-TRIFLUOROMETHYL-IODOBENZENE, 3-trifluoromethyliodobenzene, NSC88322, 3-trifluoromethlyiodobenzene, SCHEMBL1377, NCIOpen2_005344, UNII-KW752XDX45, 3-iodo-trifluoromethylbenzene, 3-Iodobenzotrifluoride, 98%, SCHEMBL146946, SCHEMBL696976, 3-(Trifluoromethyl)iodobenzene, 3-Iodobenzotrifluoride (stabilized with copper chip), SCHEMBL1651180, DTXSID6059948, SCHEMBL15353486, 1-iodo-3-trifluoromethyl-benzene, 1-(trifluoromethyl)-3-iodobenzene, 3-iodo-1-(trifluoromethyl)benzene, AKOS005254537, AB00129, AC-4143, CS-W003967, .alpha.,.alpha.-Trifluoro-m-iodotoluene, BP-21174, FI106089, PS-11771, I+/-,I+/-,I+/–trifluoro-m-iodotoluene, Toluene,.alpha.,.alpha.-trifluoro-m-iodo-, A6719, I0385, NS00043143, ST45021371, EN300-21158, D77643, .alpha.,.alpha.,.alpha.-Trifluoro-m-iodotoluene, m-Iodo-.alpha.,.alpha.,.alpha.-trifluorotoluene, Toluene, .alpha.,.alpha.,.alpha.-trifluoro-m-iodo-, F0001-1130, 1-Iodo-3-(trifluoromethyl)benzene, 3-Iodo-alpha,alpha,alpha-trifluorotoluene

Application

1-Iodo-3-(trifluoromethyl)benzene is a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals. Its trifluoromethyl group enhances metabolic stability and lipophilicity in drug candidates, while the iodine moiety facilitates Suzuki, Heck, and other palladium-catalyzed cross-coupling reactions. This compound is also employed in the development of fluorinated polymers and advanced electronic materials.

Safety and Hazards

GHS Hazard Statements

• H314 (89.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (10.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (89.8%)
• Eye Irrit. 2A (10.2%)
• STOT SE 3 (10.2%)

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