Description

4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione (CAS No. 720-94-5) is a high-purity fluorinated diketone compound with the molecular formula C₁₁H₉F₃O₂. This specialized chemical is widely utilized in organic synthesis, pharmaceuticals, and material science due to its unique trifluoromethyl and aromatic functionalities. Its stable crystalline structure and reactivity make it an excellent building block for synthesizing complex molecules, particularly in the development of fluorinated intermediates and ligands. The product is rigorously tested for purity and consistency, ensuring optimal performance in research and industrial applications. Packaged under inert conditions to maintain stability, it is ideal for scientists requiring precise and reliable reagents for advanced chemical transformations.

Properties

• CAS Number: 720-94-5
• Complexity: 275
• IUPAC Name: 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione
• InChI: InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
• InChI Key: WRZMHTIRFOFFPY-UHFFFAOYSA-N
• Exact Mass: 230.05546401
• Molecular Formula: C11H9F3O2
• Molecular Weight: 230.18
• SMILES: CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
• Topological: 34.1
• Monoisotopic Mass: 230.05546401
• Synonyms: 720-94-5, 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione, 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, DTXSID00338613, EC 615-712-2, DTXCID00289696, 615-712-2, 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione, l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione, MFCD00517909, 1,3-Butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-, 4,4,4-Trifluoro-1-p-tolyl-butane-1,3-dione, 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione, 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione, 4,4,4-trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione, 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione, 1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl-, 1-(4-Methylphenyl)-4,4,4-triflurobutane-1,3-dione, 3-(4-methylbenzoyl)-1,1,1-trifluoroacetone, 599J6Q8THK, SCHEMBL1593867, ALBB-006417, BCP08844, BBL010147, SBB020540, STK298732, AKOS000210504, SB38445, AS-11425, SY038487, NS00005306, ST45092309, T2997, EN300-22302, 1-(4-methyl-phenyl)-4,4,4-trifluoro-butane-1,3-dione, 4,4,4-trifluoro-1-(4-methyl-phenyl)-butane-1,3-dione, 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione #, 4,4,4-trifluoro-1-(4-methylphenyl)-butane-1,3-dione, 1-(4-Methylphenyl)-4,4,4-trifluorobutane – 1,3- dione, Benzene, 1-(3-trifluoromethyl-3-hydroxypropenoyl)-4-methyl-, 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione, AldrichCPR

4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its reactive β-diketone moiety enables chelation with metals, making it valuable in catalysis and coordination chemistry. Researchers also employ it in the development of advanced materials, such as liquid crystals and OLED components, due to its electron-withdrawing trifluoromethyl group. Additionally, it is used in spectroscopic studies and as a precursor for heterocyclic compounds in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]
• H317 (40%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H400 (40%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (20%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
• H411 (20%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
• H412 (20%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (40%)
• Skin Irrit. 2 (60%)
• Skin Sens. 1B (40%)
• Eye Dam. 1 (40%)
• Eye Irrit. 2 (60%)
• STOT SE 3 (60%)
• Aquatic Acute 1 (40%)
• Aquatic Chronic 2 (20%)
• Aquatic Chronic 3 (20%)

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