128455-62-9

Basic information

• Product Name: 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE
• Synonyms: TIMTEC-BB SBB000527;BUTTPARK 46\18-83;AKOS B029556;5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBALDEHYDE;5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE;5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxyaldehyde;3-trifluoromethyl-1-methyl-1H-5-chloropyrazole-4-carbaldehyde;5-Chloro-4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• CAS NO: 128455-62-9
• Molecular Formula: C₆H₄ClF₃N₂O
• Molecular Weight: 212.56
• EINECS: 1312995-182-4
• Product Categories: Pyrazoles & Triazoles;Aldehydes;Pyrazoles & Triazoles;Building Blocks;Pyrazole
• Mol File: 128455-62-9.mol
• Article Data: 13

Chemical Properties

• Melting Point: 42-44°C
• Boiling Point: 239.6°C at 760 mmHg
• Flash Point: 98.7°C
• Appearance: /
• Density: 1.56g/cm³
• Vapor Pressure: 0.0396mmHg at 25°C
• Refractive Index: 1.501
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• PKA: -4.03±0.10(Predicted)
• CAS DataBase Reference: 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE(CAS DataBase Reference)
• NIST Chemistry Reference: 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE(128455-62-9)
• EPA Substance Registry System: 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE(128455-62-9)

Safety Data

• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g
• Hazardous Substances Data: 128455-62-9(Hazardous Substances Data)

Usage

General Description

5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE is a chemical compound with the molecular formula C7H5ClF3N3O. It is a derivative of pyrazole, containing a chlorine atom, a methyl group, and a trifluoromethyl group attached to the pyrazole ring, and a carboxaldehyde group. 5-CHLORO-1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXALDEHYDE has potential applications in the field of pharmaceuticals and agrochemicals, as it is a key intermediate in the synthesis of various bioactive molecules and compounds with pesticidal and herbicidal properties. It is important to handle this chemical with caution and follow proper safety protocols due to its potential reactivity and toxicity.

InChI:InChI=1/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3

Upstream product

• 122431-37-2 2-methyl-5-trifluoromethyl-2H-pyrazol-3-ol 
• 68-12-2 N,N-dimethyl-formamide 
• 356759-12-1 2-methyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one 
• 1481-02-3 2,4-dihydro-2-methyl-5-trifluoromethyl-3H-pyrazol-3-one 
• 75-03-6 ethyl iodide 

Downstream Products

• 128455-63-0 5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid 
• 321533-90-8 5-(2-chlorobenzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxaldehyde 
• 321553-53-1 5-(4-tert-butyl-benzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde 
• 321533-77-1 1-methyl-5-phenylsulfanyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde 
• 929634-62-8 5-benzylsulfanyl-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde 
• 321533-70-4 5-(4-chloro-phenylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde 
• 929634-33-3 5-[5-(4-chloro-benzylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylene]-2-thioxo-thiazolidin-4-one 
• 769171-48-4 C₁₈H₁₃F₃N₂O₄ 

Relevant articles and documents

Novel 5-chloro-pyrazole derivatives containing a phenylhydrazone moiety as potent antifungal agents: synthesis, crystal structure, biological evaluation and a 3D-QSAR study

Based on the active substructure combination principle, twenty-four novel 5-chloro-pyrazole derivatives containing a phenylhydrazone moiety were designed, synthesized, and evaluated for their antifungal activity. Their structures were confirmed using 1H NMR, 13C NMR, and HR-MS spectra. The single-crystal structure of compound 8a was analyzed emphatically using X-ray diffraction. The antifungal activities against Fusarium graminearum, Botrytis cinerea, and Rhizoctonia solani were evaluated in vitro. The results of the bioassays revealed that most of the target compounds showed obvious fungicidal activity. Strikingly, the compound 7c exhibited the most potent activity with EC50 values of 0.74, 0.68, and 0.85 μg mL?1 against the above three plant pathogenic fungi, respectively. The compounds 7c, 8d, and 8g showed significant bioactivity against R. solani with EC50 values of 0.85, 0.25, and 0.96 μg mL?1, respectively. In addition, CoMFA and CoMSIA molecular modeling was performed for a 3D-QSAR study, and presented a good predictive ability with q2 values of 0.575 and 0.667, and r2 values of 0.961 and 0.962, respectively. The results provide useful information for guiding the design and synthesis of novel potent pyrazole derivatives with good antifungal activity.

Isoxazoline derivative and application thereof in agriculture

The invention provides an isoxazoline derivative and application of the isoxazoline derivative in agriculture. Specifically, the invention provides a compound as shown in a formula (I) or a stereoisomer, nitrogen oxide or salt of the compound as shown in the formula (I), and a preparation method thereof. In the formula (I), R1, R2, R3, R4, n, R5, R6, R7, R8 and Acy are as defined in the invention.Further, the invention provides compositions containing these compounds and use thereof in agriculture, particularly as herbicidal active ingredients for controlling unwanted plants.

Containing substituted 1, 3, 4-thiadiazole sulfide pyrazole amide and pyrazole imine derivatives and preparation method and application

The invention discloses pyrazole amide and pyrazole imine derivatives containing substituted 1, 3, 4-thiadiazole thioether as well as a preparation method and an application of the derivatives. The compounds have the structures as shown in formulae (I) and (II). The preparation method comprises the following steps: by taking substituted hydrazine as an initial raw material, carrying out closed loop, chlorine formylation, oxidation and chloro reaction to obtain pyrazole acyl chloride; carrying out a reaction on 2-amino-5-mercapto-1, 3, 4-thiadiazole and substituted benzyl chloride to obtain 2-amino-5-substituted 1, 3, 4-thiadiazole thioether; and then, carrying out a substitution reaction on 2-amino-5-substituted 1, 3, 4-thiadiazole thioether and substituted pyrazole acyl chloride to obtain the pyrazole amide compound (I) containing substituted 1, 3, 4-thiadiazole thioether; by taking substituted hydrazine as an initial raw material, carrying out closed loop and chlorine formylation to obtain pyrazole aldehyde; carrying out an additive elimination reaction on pyrazole aldehyde and 2-amino-5-mercapto-1, 3, 4-thiadiazole under a backflow condition of anhydrous ethanol to obtain 2-substituted pyrazole imidogen-5-mercapto-1, 3, 4-thiadiazole; and then carrying out a reaction on 2-substituted pyrazole imidogen-5-mercapto-1, 3, 4-thiadiazole and substituted benzyl chloride to generate the pyrazole imine compound (II) containing substituted 1, 3, 4-thiadiazole thioether. The compounds disclosed by the invention have a good inhibiting effect on tobacco mosaic virus and can be used for preparing anti-plant virus drugs.