Trifluoroacetylacetone - ≥98% , CAS No.367-57-7

CAS: 367-57-7 Cat. No.: T105006 Peso molecular: 154.09 Beilstein Registry Number: 1705177 Número EC: 206-698-5 PubChem CID: 73943

GRADE & PURITY ≥98%

Synonyms

9N20A8G8SW | AKOS004115271 | CF3COH=CHCOCH3 | UNII-9N20A8G8SW | Z104472948 | 1,1,1,-trifluoro pentane-2,4-dione | STL185695 | 1,1,1,-trifluoro-2,4-pentanedione | 1,1-Trifluoro-2,4-pentanedione | 2, 1,1,1-trifluoro- | Q27272769 | 1,1-Trifluoroacetylacetone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Product Introduction

Trifluoroacetylacetone is called trifluoroacetylacetone (TFAA). The molecular structure of 1,1,1-trifluoro-pentane-2,4-dione has been studied by density functional theory (DFT) calculations.

Application

Trifluoroacetylacetone has been used as a reagent for the preparation of 2-alkylcarbonyl and 2-benzoyl-3-trifluoromethylquinoxaline 1,4-di-N-oxide derivatives.

Specifications

Sinónimos

9N20A8G8SW | AKOS004115271 | CF3COH=CHCOCH3 | UNII-9N20A8G8SW | Z104472948 | 1, 1, 1, -trifluoro pentane-2, 4-dione | STL185695 | 1, 1, 1, -trifluoro-2, 4-pentanedione | 1, 1-Trifluoro-2, 4-pentanedione | 2, 1, 1, 1-trifluoro- | Q27272769 | 1, 1-Trifluoroacetylacetone

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754755
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754755
• Sonrisas canónicas: CC(=O)CC(=O)C(F)(F)F
• IUPAC Name: 1,1,1-trifluoropentane-2,4-dione
• InChIKey: SHXHPUAKLCCLDV-UHFFFAOYSA-N
• INCHI: 1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
• Isómeros SMILES: CC(=O)CC(=O)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 73943
• Número ONU: 1224
• Peso molecular: 154.09
• Beilstein: 1705177
• Reaxy-Rn: 1705177

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Alpha-haloketone - Ketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (slightly) and many organic solvents.
• Sensibilidad: Air Sensitive
• Índice de refracción: 1.388
• Punto de inflamación (°F): 78.8 °F
• Punto de inflamación (°C): 26 °C
• Punto de ebullición (°C): 105-107°C
• Peso molecular: 154.090 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 154.024 Da
• Monoisotopic Mass: 154.024 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 159.000
• 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. Qiuping Li.  (2018)  Multifunctional Ionogels Incorporated with Lanthanide (Eu3+, Tb3+) Complexes Covalently Modified Multi-Walled Carbon Nanotubes.  Polymers,  10  (10): (1099).  [PMID:30961024] [10.3390/polym10101099]

2. Ge Xiaoqian, Sun Lining, Dang Song, Liu Jinliang, Xu Yanxia, Wei Zuwu, Shi Liyi, Zhang Hongjie.  (2015)  Mesoporous upconversion nanoparticles modified with a Tb(III) complex to display both green upconversion and downconversion luminescence for in vitro bioimaging and sensing of temperature.  MICROCHIMICA ACTA,  182  (9): (1653-1660).  [PMID:] [10.1007/s00604-015-1481-0]

3. Bing Yan, Qiu-Ping Li.  (2014)  Photofunctional hybrids of lanthanide (Eu3+, Tb3+)/beta-diketonate functionalized MCM-41/SBA-15 mesoporous host prepared with 1,4,7,10-tetraazacyclododecane modified siloxane as covalent linkage.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2014.05.033]

4. Yan Zhao, Bing Yan.  (2013)  Eu3+, Tb3+/β-diketonate functionalized mesoporous SBA-15/GaN composites: Multi-component chemical bonding assembly, characterization, and luminescence.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:23374434] [10.1016/j.jcis.2012.12.065]

5. Qiu-Ping Li, Bing Yan.  (2012)  Multi-walled carbon nanotube-based ternary rare earth (Eu3+, Tb3+) hybrid materials with organically modified silica–oxygen bridge.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:22695733] [10.1016/j.jcis.2012.04.038]

6. Li Qiu-Ping, Yan Bing.  (2014)  Luminescent nanoparticles prepared by encapsulating lanthanide chelates to silica sphere.  COLLOID AND POLYMER SCIENCE,  292  (6): (1385-1393).  [PMID:] [10.1007/s00396-014-3196-x]