Description

1-(Trifluoromethyl)-3H-1lambda3,2-benziodaoxol-3-one (CAS No. 887144-94-7) is a high-purity, specialized organoiodine compound with the molecular formula C₈H₄F₃IO₂. This reagent is widely utilized in organic synthesis, particularly as a versatile trifluoromethylation agent for introducing the -CF₃ group into target molecules. Its unique benziodoxolone scaffold ensures excellent reactivity and stability under controlled conditions. Ideal for researchers in pharmaceutical, agrochemical, and materials science, this compound is rigorously tested for quality (≥95% purity by HPLC) and supplied in secure, light-resistant packaging to ensure longevity. Store in a cool, dry environment under inert conditions to maintain optimal performance.

Properties

• CAS Number: 887144-94-7
• Complexity: 253
• IUPAC Name: 1-(trifluoromethyl)-1lambda3,2-benziodoxol-3-one
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)12-6-4-2-1-3-5(6)7(13)14-12/h1-4H
• InChI Key: XHEOXSQMBWJOKP-UHFFFAOYSA-N
• Exact Mass: 315.92081
• Molecular Formula: C8H4F3IO2
• Molecular Weight: 316.02
• SMILES: C1=CC=C2C(=C1)C(=O)OI2C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 315.92081
• Synonyms: 1-(trifluoromethyl)-3H-1lambda3,2-benziodaoxol-3-one, 688-223-5, 887144-94-7, 1-(Trifluoromethyl)-1,2-benziodoxol-3(1H)-one, 1-Trifluoromethyl-1,2-benziodoxol-3(1H)-one, 1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one, Togni Reagent II, 1-(trifluoromethyl)-1lambda3,2-benziodoxol-3-one, MFCD18800706, Togni’s reagents, carbonyl compound-, 1,2-Benziodoxol-3(1H)-one, 1-(trifluoromethyl)-, DHY074A7WG, Togni’s reagents carbonyl compound [MI], 1-(Trifluoromethyl)-1,2-benziodoxol-3-(1H)-one (Togni’s Reagent II), Togni II, UNII-DHY074A7WG, 1-Trifluoromethyl-1,2-benzoiodoxol-3(1H)-one, SCHEMBL2360262, BCP07144, AKOS015949461, CS-7028, CS-W001669, FT30314, SB39612, CS-17308, SY029811, DB-291536, T3014, 1-(trifluoromethyl)-1|E3,2-benziodoxol-3-one, EN300-136055, 1-(trifluoromethyl)-1??3,2-benziodoxol-3-one, 10.14272/XHEOXSQMBWJOKP-UHFFFAOYSA-N.1, 1-(trifluoromethyl)-1,2-benzoiodoxol-3-(1H)-one, doi:10.14272/XHEOXSQMBWJOKP-UHFFFAOYSA-N.1, Q15632697, 1-(trifluoromethyl)-1lambda3,2-benziodoxol-3(1h)-one, 1-(trifluoromethyl)-1lambda3-benzo[d][1,2]iodaoxol-3(1H)-one, Acid CF3-reagent (Togni Reagent II) 50% w/w mixture with diatomaceous earth, 1-TRIFLUOROMETHYL-1,2-BENZIODOXOL-3-(1H)-ONE (CONTAINS 40 WT% CELATOM FW-80 AS ADDITIVE), 1-Trifluoromethyl-1,2-benZiodoxol-3-(1H)-one (may contain Diatomaceous earth for stabiliZation), 1-Trifluoromethyl-1,2-benziodoxol-3-(1H)-one, 60 wt. %, contains 40 wt. % Celatom(R) FW-80 as additive

Application

1-(Trifluoromethyl)-3H-1lambda3,2-benziodaoxol-3-one is a key reagent for electrophilic trifluoromethylation reactions in organic synthesis. It enables the introduction of trifluoromethyl groups into aromatic and heteroaromatic systems, enhancing metabolic stability and lipophilicity in drug candidates. Applications extend to the synthesis of agrochemicals, fluorinated polymers, and advanced materials. Its controlled reactivity makes it suitable for late-stage functionalization in complex molecule construction.

Safety and Hazards

GHS Hazard Statements

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

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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