Description

2,2,5-Trifluoro-1,3-benzodioxole (CAS No. 656-43-9) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₃F₃O₂. This specialty chemical features a benzodioxole core structure substituted with three fluorine atoms at the 2, 2, and 5 positions, offering unique electronic and steric properties. Its IUPAC name is 2,2,5-trifluoro-1,3-benzodioxole, and it is also known by synonyms such as 2,2,5-Trifluoro-1,3-dioxaindane. This compound is particularly valuable in pharmaceutical, agrochemical, and materials science research due to its electron-withdrawing trifluoromethyl groups and stable heterocyclic framework. Available in research quantities, it is supplied with comprehensive analytical data including ¹H NMR, ¹³C NMR, and HPLC purity reports to ensure quality and reproducibility in advanced synthetic applications.

Properties

• CAS Number: 656-43-9
• Complexity: 185
• IUPAC Name: 2,2,5-trifluoro-1,3-benzodioxole
• InChI: InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
• InChI Key: SNHQSYSJSWODIQ-UHFFFAOYSA-N
• Exact Mass: 176.00851382
• Molecular Formula: C7H3F3O2
• Molecular Weight: 176.09
• SMILES: C1=CC2=C(C=C1F)OC(O2)(F)F
• Topological: 18.5
• Monoisotopic Mass: 176.00851382
• Synonyms: 2,2,5-trifluoro-1,3-benzodioxole, 656-43-9, 2,2,5-Trifluoro-1,3-dioxaindane, DTXSID10380320, DTXCID00331346, 671-908-8, 2,2,5-Trifluorobenzo[d][1,3]dioxole, MFCD00236311, 2,2,5-trifluorobenzo[d]1,3-dioxolene, SCHEMBL350075, SCHEMBL351335, SCHEMBL351832, SCHEMBL10431415, SBB089122, AKOS006228017, SY047379, CS-0242095, ST50407424, EN300-244654, G53643

Application

2,2,5-Trifluoro-1,3-benzodioxole serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated drug candidates, leveraging its electron-deficient aromatic system to modulate bioavailability and metabolic stability. In materials science, it is employed as a precursor for high-performance polymers and liquid crystals, where its rigid, fluorinated structure enhances thermal and chemical resistance. The compound also finds use in agrochemical research for developing novel pesticides with improved environmental persistence and selectivity.

Safety and Hazards

GHS Hazard Statements

• H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
• 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

• 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 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (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.