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3-(Trifluoromethyl)benzaldehyde is an organic compound that features a benzene ring with a trifluoromethyl group at the 3-position and an aldehyde functional group. It is known for its unique chemical properties and reactivity, making it a valuable intermediate in the synthesis of various complex organic molecules.

454-89-7

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454-89-7 Usage

Uses

Used in Pharmaceutical Industry:
3-(Trifluoromethyl)benzaldehyde is used as a reagent for the synthesis of 2,3-diand 2,2,3-trisubstituted-3-methoxycarbonyl-γ-butyrolactones, which are potent antitumor agents. These compounds have shown significant potential in the development of new cancer therapies due to their ability to target and inhibit the growth of cancer cells.
Used in Medicinal Chemistry Research:
3-(Trifluoromethyl)benzaldehyde is also used as a reagent in the synthesis of novel chalcone derivatives, which act as hypoxia-inducible factor (HIF)-1 inhibitors. HIF-1 is a transcription factor that plays a crucial role in the adaptation of cells to low oxygen conditions, and its inhibition can lead to the development of new treatments for various diseases, including cancer and cardiovascular disorders.

Synthesis Reference(s)

Journal of the American Chemical Society, 68, p. 426, 1946 DOI: 10.1021/ja01207a024

Check Digit Verification of cas no

The CAS Registry Mumber 454-89-7 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 4,5 and 4 respectively; the second part has 2 digits, 8 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 454-89:
(5*4)+(4*5)+(3*4)+(2*8)+(1*9)=77
77 % 10 = 7
So 454-89-7 is a valid CAS Registry Number.
InChI:InChI=1/C8H5F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3

454-89-7 Well-known Company Product Price

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  • Alfa Aesar

  • (A10463)  3-(Trifluoromethyl)benzaldehyde, 97%   

  • 454-89-7

  • 5g

  • 351.0CNY

  • Detail
  • Alfa Aesar

  • (A10463)  3-(Trifluoromethyl)benzaldehyde, 97%   

  • 454-89-7

  • 25g

  • 1523.0CNY

  • Detail
  • Alfa Aesar

  • (A10463)  3-(Trifluoromethyl)benzaldehyde, 97%   

  • 454-89-7

  • 100g

  • 4439.0CNY

  • Detail

454-89-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(Trifluoromethyl)benzaldehyde

1.2 Other means of identification

Product number -
Other names m-trifluorotolualdehyde

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:454-89-7 SDS

454-89-7Relevant academic research and scientific papers

Enhancement of the Oxidizing Power of an Oxoammonium Salt by Electronic Modification of a Distal Group

Lambert, Kyle M.,Stempel, Zachary D.,Kiendzior, Sadie M.,Bartelson, Ashley L.,Bailey, William F.

, p. 11440 - 11446 (2017)

The multigram preparation and characterization of a novel TEMPO-based oxoammonium salt, 2,2,6,6-tetramethyl-4-(2,2,2-trifluoroacetamido)-1-oxopiperidinium tetrafluoroborate (5), and its corresponding nitroxide (4) are reported. The solubility profile of 5 in solvents commonly used for alcohol oxidations differs substantially from that of Bobbitt's salt, 4-acetamido-2,2,6,6-tetramethyl-1-oxopiperidinium tetrafluoroborate (1). The rates of oxidation of a representative series of primary, secondary, and benzylic alcohols by 1 and 5 in acetonitrile solvent at room temperature have been determined, and oxoammonium salt 5 has been found to oxidize alcohols more rapidly than does 1. The rate of oxidation of meta- and para-substituted benzylic alcohols by either 1 or 5 displays a strong linear correlation to Hammett parameters (r > 0.99) with slopes (ρ) of -2.7 and -2.8, respectively, indicating that the rate-limiting step in the oxidations involves hydride abstraction from the carbinol carbon of the alcohol substrate.

Katalytische Reduktion von aromatischen Carbonsaeurefluoriden zu Aldehyden

Braden, Rudolf,Himmler, Thomas

, p. C12 - C14 (1989)

Aromatic acyl fluorides can be reduced to the corresponding aldehydes in the presence of palladium complexes.Polymethylhydrosiloxane (PMHS) gives better results than hydrogen.

Photooxidation of Benzyl Alcohols Sensitized by TiO2 in CH3CN in the Presence of Ag2SO4. Kinetic Evidence for the Involvement of Adsorption Phenomena

Amori, Laura,Del Giacco, Tiziana,Rol, Cesare,Sebastiani, Giovanni V.

, p. 644 - 645 (1998)

X-Ring substituted benzyl alcohols are photooxidized to the corresponding aldehydes by TiO2 in CH3CN in the presence of Ag2SO4 and kinetic evidence suggests a changeover of the electron abstraction site from the aromatic moiety (X = 4-CH3O, 4-CH3, 4-Cl, H, 3-Cl) to the hydroxylic group (X = 3-CF3, 4-CF3), probably owing to the preferential adsorption of OH on TiO2.

Organophotoredox-Mediated Amide Synthesis by Coupling Alcohol and Amine through Aerobic Oxidation of Alcohol

Samanta, Samya,Shah, Sk. Sheriff,Shee, Maniklal,Singh, Amit Kumar,Singh, N. D. Pradeep,Venkatesh, Yarra

supporting information, (2020/03/05)

The combination of an organic photocatalyst [4CzIPN (1,2,3,5-tetrakis(carbazol-9-yl)-4,6 dicyanobenzene) or 5MeOCzBN (2,3,4,5,6-pentakis(3,6-dimethoxy-9 H-carbazol-9-yl)benzonitrile)], quinuclidine, and tetra-n-butylammonium phosphate (hydrogen-bonding catalyst) was employed for amide bond formations. The hydrogen-bonded OH group activated the adjacent C?H bond of alcohols towards hydrogen atom transfer (HAT) by a radical species. The quinuclidinium radical cation, generated through single-electron oxidation of quinuclidine by the photocatalyst, employed to abstract a hydrogen atom from the α-C?H bond of alcohols selectively due to a polarity effect-produced α-hydroxyalkyl radical, which subsequently converted to the corresponding aldehyde under aerobic conditions. Then the coupling of the aldehyde and an amine formed a hemiaminal intermediate that upon photocatalytic oxidation produced the amide.

Cerium(IV) Carboxylate Photocatalyst for Catalytic Radical Formation from Carboxylic Acids: Decarboxylative Oxygenation of Aliphatic Carboxylic Acids and Lactonization of Aromatic Carboxylic Acids

Hirosawa, Keishi,Mashima, Kazushi,Satoh, Tetsuya,Shinohara, Koichi,Shirase, Satoru,Tamaki, Sota,Tsurugi, Hayato

supporting information, (2020/03/25)

We found that in situ generated cerium(IV) carboxylate generated by mixing the precursor Ce(OtBu)4 with the corresponding carboxylic acids served as efficient photocatalysts for the direct formation of carboxyl radicals from carboxylic acids under blue light-emitting diodes (blue LEDs) irradiation and air, resulting in catalytic decarboxylative oxygenation of aliphatic carboxylic acids to give C-O bond-forming products such as aldehydes and ketones. Control experiments revealed that hexanuclear Ce(IV) carboxylate clusters initially formed in the reaction mixture and the ligand-to-metal charge transfer nature of the Ce(IV) carboxylate clusters was responsible for the high catalytic performance to transform the carboxylate ligands to the carboxyl radical. In addition, the Ce(IV) carboxylate cluster catalyzed direct lactonization of 2-isopropylbenzoic acid to produce the corresponding peroxy lactone and ?3-lactone via intramolecular 1,5-hydrogen atom transfer (1,5-HAT).

Oxidative C-S Bond Cleavage of Benzyl Thiols Enabled by Visible-Light-Mediated Silver(II) Complexes

Hong, Boseok,Aganda, Kim Christopher C.,Lee, Anna

supporting information, p. 4395 - 4399 (2020/06/05)

The oxidative cleavage reaction of the C-S bond using singlet oxygen is challenging because of its uncontrollable nature. We have developed a novel method for the singlet-oxygen-mediated selective C-S bond cleavage reaction using silver(II)-ligand complexes. Visible-light-induced silver catalysis enables the controlled oxidative cleavage of benzyl thiols to afford carbonyl compounds, such as aldehydes or ketones, which are important synthetic components.

An Engineered Alcohol Oxidase for the Oxidation of Primary Alcohols

Heath, Rachel S.,Birmingham, William R.,Thompson, Matthew P.,Taglieber, Andreas,Daviet, Laurent,Turner, Nicholas J.

, p. 276 - 281 (2019/01/04)

Structure-guided directed evolution of choline oxidase has been carried out by using the oxidation of hexan-1-ol to hexanal as the target reaction. A six-amino-acid variant was identified with a 20-fold increased kcat compared to that of the wild-type enzyme. This variant enabled the oxidation of 10 mm hexanol to hexanal in less than 24 h with 100 % conversion. Furthermore, this variant showed a marked increase in thermostability with a corresponding increase in Tm of 20 °C. Improved solvent tolerance was demonstrated with organic solvents including ethyl acetate, heptane and cyclohexane, thereby enabling improved conversions to the aldehyde by up to 30 % above conversion for the solvent-free system. Despite the evolution of choline oxidase towards hexan-1-ol, this new variant also showed increased specific activities (by up to 100-fold) for around 50 primary aliphatic, unsaturated, branched, cyclic, benzylic and halogenated alcohols.

A Simple, Mild and General Oxidation of Alcohols to Aldehydes or Ketones by SO2F2/K2CO3 Using DMSO as Solvent and Oxidant

Zha, Gao-Feng,Fang, Wan-Yin,Leng, Jing,Qin, Hua-Li

supporting information, p. 2262 - 2267 (2019/04/17)

A practical, general and mild oxidation of primary and secondary alcohols to carbonyl compounds proceeds in yields of up to 99% using SO2F2 as electrophile in DMSO as both the oxidant and the solvent at ambient temperature. No moisture- and oxygen-free conditions are required. Stoichiometric amount of inexpensive K2CO3, which generates easy to separate by-products, is used as the base. Thus, 5-gram scale runs proceeded in nearly quantitative yields by a simple filtration as the work-up. The use of a polar solvent such as DMSO, which usually promotes competing Pummerer rearrangement, is also noteworthy. This protocol is compatible with a variety of common N-, O-, and S-functional groups on (hetero)arene, alkene and alkyne substrates (68 examples). The protocol was applied (99% yield) to a formal synthesis of the important cholesterol-lowering drug Rosuvastatin. (Figure presented.).

A Transition-Metal-Free One-Pot Cascade Process for Transformation of Primary Alcohols (RCH2OH) to Nitriles (RCN) Mediated by SO2F2

Jiang, Ying,Sun, Bing,Fang, Wan-Yin,Qin, Hua-Li

supporting information, p. 3190 - 3194 (2019/05/21)

A new transition-metal-free one-pot cascade process for the direct conversion of alcohols to nitriles was developed without introducing an “additional carbon atom”. This protocol allows transformations of readily available, inexpensive, and abundant alcohols to highly valuable nitriles.

Method for synthesizing aromatic aldehyde through iron catalyzed oxidation allyl aromatic compound

-

Paragraph 0102-0104; 0151, (2019/06/27)

The invention discloses a method for synthesizing aromatic aldehyde through an iron catalyzed oxidation allyl aromatic compound. According to the specific method, under the promotion effect of hydrogen silane, with air or oxygen as the oxidant, the aromatic aldehyde compound is synthesized through the iron catalyzed oxidation allyl aromatic compound, the reaction temperature is 20-150 DEG C, and the time is 0.25-60 h. The method has the advantages that a catalyst source is wide, the price is low and the environment is protected; an oxidant source is wide, the price is low and no waste is generated; the reaction conditions are mild, selectivity is high and the yield is high; a substrate source is wide and stable; a substrate functional group is high in compatibility and a substrate is widein application range; complicated small molecules are compatible and can be well converted into aldehyde. The target product separation yield can reach up to 96% under the optimized reaction conditions.

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