Sodium trifluoroacetate - ≥99% , CAS No.2923-18-4

CAS: 2923-18-4 Cat. No.: S665022 Molecular Weight: 136.01 Beilstein Registry Number: 3597949 EC Number: 220-879-6 PubChem CID: 517019

GRADE & PURITY ≥99%

Synonyms

Trifluoroacetic acid sodium salt

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Sodium trifluoroacetate is used in acid catalyzed reactions. It is also used as an intermediate for active pharmaceutical ingredients (API). Further, it acts as a precursor for the trifluoromethylation of aldehydes using copper(I) halide as a catalyst.

Specifications

Synonyms

Trifluoroacetic acid sodium salt

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C(=O)(C(F)(F)F)[O-].[Na+]
• IUPAC Name: sodium;2,2,2-trifluoroacetate
• InChIKey: UYCAUPASBSROMS-UHFFFAOYSA-M
• INCHI: 1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• Isomeric SMILES: C(=O)(C(F)(F)F)[O-].[Na+]
• WGK Germany: 1
• RTECS: AK0250000
• PubChem CID: 517019
• Molecular Weight: 136.01
• Beilstein: 3597949

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 Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Carboxylic acid salt - Organic metal halide - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic salt - Organooxygen compound - Organofluoride - Organohalogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecalis (29875 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 207-209°C
• Molecular Weight: 136.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 135.975 Da
• Monoisotopic Mass: 135.975 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 87.800
• 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

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