Description

Ethyl 3,3,3-Trifluoropropionate (CAS No. 352-23-8) is a high-purity fluorinated ester with the molecular formula C₅H₇F₃O₂, widely utilized in advanced organic synthesis and pharmaceutical research. This compound, also known by its IUPAC name ethyl 3,3,3-trifluoropropanoate, features a trifluoromethyl group that enhances its reactivity and stability, making it a valuable building block for fluorinated molecules. With a clear liquid appearance and a molecular weight of 156.10 g/mol, it is characterized by its excellent solubility in common organic solvents such as dichloromethane, ethanol, and ether. Ideal for nucleophilic substitution reactions, cross-coupling, and as a precursor for agrochemicals or bioactive compounds, this reagent is rigorously tested for quality (purity ≥98% by GC) and supplied in secure, chemically resistant packaging to ensure optimal shelf life and performance.

Properties

• CAS Number: 352-23-8
• Complexity: 119
• IUPAC Name: ethyl 3,3,3-trifluoropropanoate
• InChI: InChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
• InChI Key: FMDMKDPUFQNVSH-UHFFFAOYSA-N
• Exact Mass: 156.03981395
• Molecular Formula: C5H7F3O2
• Molecular Weight: 156.10
• SMILES: CCOC(=O)CC(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 156.03981395
• Synonyms: Ethyl 3,3,3-Trifluoropropionate, 674-882-6, ethyl 3,3,3-trifluoropropanoate, 352-23-8, MFCD01348113, CF3CH2COOC2H5, Propanoic acid, 3,3,3-trifluoro-, ethyl ester, CF3CH2COOEt, 3,3,3-trifluoro-propionic acid ethyl ester, SCHEMBL974467, ethyl3,3,3-trifluoropropanoate, SCHEMBL9834121, ethyl-3,3,3-trifluoropropionate, DTXSID40382039, Ethyl-3,3,3-trifluoropropanoate, ethyl 3,3,3-tri-fluoropropionate, SBB087112, AKOS005063526, DS-5015, SY026442, DB-001372, CS-0151614

Application

Ethyl 3,3,3-Trifluoropropionate serves as a versatile intermediate in the synthesis of fluorinated pharmaceuticals, agrochemicals, and specialty materials. Its trifluoromethyl group is pivotal in modulating the lipophilicity and metabolic stability of target molecules, making it valuable in drug discovery. The compound is also employed in the preparation of liquid crystals and coatings due to its unique electronic properties. Researchers leverage its reactivity in palladium-catalyzed cross-coupling reactions to introduce fluorinated motifs into complex organic frameworks.

Safety and Hazards

GHS Hazard Statements

• H225 (66.7%): 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 (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. 2 (66.7%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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