Description

4,4,4-Trifluorocrotonic acid (CAS: 71027-02-6) is a high-purity fluorinated organic compound with the molecular formula C₄H₃F₃O₂. This trifluorinated derivative of crotonic acid is a versatile building block in pharmaceutical, agrochemical, and material science research. Its unique structure, featuring a reactive α,β-unsaturated carbonyl system and trifluoromethyl group, makes it valuable for synthesizing fluorinated analogs of bioactive molecules. The product is supplied as a clear to pale-yellow liquid with ≥96% purity (GC), ensuring optimal performance in demanding applications. It is packaged under inert gas to maintain stability and shipped with comprehensive analytical data (GC, NMR, MS). Suitable for use in medicinal chemistry, fluorination studies, and as a precursor for advanced materials.

Properties

• CAS Number: 71027-02-6
• Complexity: 135
• IUPAC Name: (E)-4,4,4-trifluorobut-2-enoic acid
• InChI: InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+
• InChI Key: QZBAYURFHCTXOJ-OWOJBTEDSA-N
• Exact Mass: 140.00851382
• Molecular Formula: C4H3F3O2
• Molecular Weight: 140.06
• SMILES: C(=C/C(F)(F)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 140.00851382
• Synonyms: 4,4,4-Trifluorocrotonic acid, 71027-02-6, 670-776-9, (E)-4,4,4-trifluorobut-2-enoic acid, 406-94-0, 4,4,4-trifluorobut-2-enoic acid, (2E)-4,4,4-trifluorobut-2-enoic acid, 2-Butenoic acid, 4,4,4-trifluoro-, MFCD02181180, (2E)-4,4,4-Trifluoro-2-butenoic acid, 4,4,4-TRIFLUORO-2-BUTENOIC ACID, trifluorocrotonic acid, SCHEMBL408424, 4,4,4-trifluorobut-2-enoicacid, DTXSID701289701, CS-B1753, BBL101293, SBB086114, STL555089, 4,4,4-Trifluorocrotonic acid, 96%, AKOS005063539, AT12713, AT31592, (2E)-4,4,4-Trifluoro-2-butenoicacid, MS-20194, D77314, EN300-305521

4,4,4-Trifluorocrotonic acid serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its α,β-unsaturated carboxylic acid moiety enables Michael additions and other conjugate reactions. The trifluoromethyl group enhances lipophilicity and metabolic stability in drug candidates. Researchers utilize it to develop protease inhibitors and fluorinated analogs of natural products. It also finds use in materials science for modifying polymer properties.

Safety and Hazards

GHS Hazard Statements

• H319 (90.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (90.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501

Hazard Classes and Categories

• Eye Irrit. 2 (90.7%)
• STOT SE 3 (90.7%)

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