Methyl trifluoroacetate - ≥99% , CAS No.431-47-0

CAS: 431-47-0 Cat. No.: M111794 Peso molecular: 128.05 Beilstein Registry Number: 1756070 Número EC: 207-074-5

GRADE & PURITY ≥99%

Synonyms

methyltrifluoroacetate | EINECS 207-074-5 | Trifluoroacetic acid methyl ester | methyl trifluoracetate | methyl 2,2,2-trifluoroacetate | Acetic acid, trifluoro-, methyl ester | Methyl triflouroacetate | METHYL TRIFLUOROACETATE

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Methyl trifluoroacetate along with cesium fluoride or cesium chloride and CuI constitutes a valuable trifluoromethylating reagent for substituting aromatic (or heteroaromatic) iodides and bromides. Adsorption of methyl trifluoroacetate on amorphous silica has been investigated. Fragmentation mechanism of generation of metastable ions from methyl trifluoroacetate has been investigated by mass analyzed ion kinetic energy spectra and ab initio molecular orbital calculation.

Application:
Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.

Specifications

Sinónimos

methyltrifluoroacetate | EINECS 207-074-5 | Trifluoroacetic acid methyl ester | methyl trifluoracetate | methyl 2, 2, 2-trifluoroacetate | Acetic acid, trifluoro-, methyl ester | Methyl triflouroacetate | METHYL TRIFLUOROACETATE

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C(F)(F)F
• IUPAC Name: methyl 2,2,2-trifluoroacetate
• InChIKey: VMVNZNXAVJHNDJ-UHFFFAOYSA-N
• INCHI: 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
• Isómeros SMILES: COC(=O)C(F)(F)F
• WGK Alemania: 1
• Número ONU: 2924
• Peso molecular: 128.05
• Beilstein: 1756070
• Reaxy-Rn: 1756070
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756070&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Not miscible or difficult to mix in water.
• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.2907
• Punto de inflamación (°C): -7℃
• Punto de ebullición (°C): 43°C
• Punto de fusión (°C): -78°C
• Peso molecular: 128.050 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 128.009 Da
• Monoisotopic Mass: 128.009 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Mengxia Li, Tianxi Zheng, Dongfei Lu, Shiwei Dai, Xin Chen, Xinchen Pan, Dibo Dong, Rengui Weng, Gang Xu, Fanan Wang.  (2023)  Facet effect on the reconstructed Cu-catalyzed electrochemical hydrogenation of 5-hydroxymethylfurfural (HMF) towards 2,5-bis(hydroxymethy)furan (BHMF).  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2023.05.003]

2. Lingyu Zhao, Imran Mahmood Khan, Bin Wang, Lin Yue, Yin Zhang, Zhouping Wang, Wenshui Xia.  (2022)  Synthesis and antibacterial properties of new monomethyl fumaric acid-modified chitosan oligosaccharide derivatives.  INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY,  57  (5): (2872-2878).  [PMID:] [10.1111/ijfs.15556]

3. Hao Zhan, Jiajun Chen, Chi Zhang, Jincheng Zhang, Li-Juan Fan.  (2021)  Design, Synthesis, and Adhesion of Fluorescent Conjugated Polymers with Pendant Catechol Groups.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.1c00603]

4. Zhenyu Li, Huifeng Deng, Yu Jiang, Jianbin Ju, Xiaowen Huang, Lang Zhang, Guihua Ruan, Zhengyi Chen, Yipeng Huang.  (2024)  Fluorescence based visual sensing of cesium ions enabled by space-confined converting enriched cesium ions to CsPbBr3 nanocrystals in crown ether functionalized mesoporous silica.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2024.136381]

5. Yang Zhenze, Wu Yifan, Han Xu, Zhang Ziqing, Lai Haoen, Mu Zhenliang, Zheng Tianze, Liu Siyuan, Pu Zhichen, Wang Zhi, Yu Zhiao, Gong Sheng, Yan Wen.  (2026)  A unified predictive and generative solution for liquid electrolyte formulation.  Nature Machine Intelligence,      [PMID:] [10.1038/s42256-025-01173-w]

6. Xuanyuan Liao, Qiao Luo, Zhengzhao Yang, Yaqing Wu, Xiangsheng Hong, Rui Zhao, Xiaowei Huang, Xiaowei Tang, Liangjun Zhou, Weifeng Wei.  (2026)  Solvent-association regulated electrolyte enables high-rate lithium metal batteries at low-temperature.  Nanoscale,      [PMID:41757391] [10.1039/D5NR05484B]