Ammonium trifluoroacetate - ≥98% , CAS No.3336-58-1

CAS: 3336-58-1 Cat. No.: A485236 Molecular Weight: 131.05 EC Number: 222-072-4

GRADE & PURITY ≥98%

Synonyms

azane;2,2,2-trifluoroacetic acid | Ammonium trifluoroacetate | trifluoroacetic acid amine | amine-trifluoroacetic acid | Ammonium trifluoroacetate, 98% | SCHEMBL1951454 | YKAYTEWKZUOACN-UHFFFAOYSA-N | Trifluoroacetic acid ammonium salt | NSC148335

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application:

Used in the synthesis of hexafluoro-2-aminopentan-4-one ligand， and in tuning and calibrating new liquid chromatography/mass spectrometry systems.

Specifications

Synonyms

azane;2, 2, 2-trifluoroacetic acid | Ammonium trifluoroacetate | trifluoroacetic acid amine | amine-trifluoroacetic acid | Ammonium trifluoroacetate, 98% | SCHEMBL1951454 | YKAYTEWKZUOACN-UHFFFAOYSA-N | Trifluoroacetic acid ammonium salt | NSC148335

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(=O)(C(F)(F)F)O.N
• IUPAC Name: azane;2,2,2-trifluoroacetic acid
• InChIKey: YCNIBOIOWCTRCL-UHFFFAOYSA-N
• INCHI: 1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3
• Isomeric SMILES: C(=O)(C(F)(F)F)O.N
• WGK Germany: 3
• Molecular Weight: 131.05
• Reaxy-Rn: 4023460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4023460&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic salts Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic salt - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha 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

Chemical and Physical Properties

• Solubility: H2O: 10%, clear, colorless',
• Sensitivity: Hygroscopic
• Melt Point(°C): 123-125 °C (lit.)
• Molecular Weight: 131.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 131.019 Da
• Monoisotopic Mass: 131.019 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 83.400
• 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: 2

XLogP3

References

1. Siyu Guo, Chao Huang, Chunmiao Bo, Shujuan Ma, Bolin Gong, Junjie Ou.  (2022)  Comparison of vancomycin-immobilized chiral stationary phase with its derivative for enantioseparation of drugs in high-performance liquid chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107566]