Trifluoressigsäure-d - ≥99,5 Atom% D, used for Trifluoroacetic acid-d may be employed as solvent to investigate the conformations of cyclic peptides by proton NMR spectra. It may be used to compose NMR solvent mixture to investigate the NMR spectra of hig

CAS: 599-00-8 Cat. No.: T109783 Summenformel: CF₃COOD Molekulargewicht: 115.03 Beilstein Registry Number: 1768662 EG-Nummer: 209-961-2

GRADE & PURITY ≥99.5 atom% D

Synonyms

deuterotrifluoressigsäure | TFA-d | Deutero-2,2,2-Trifluoracetat | Trifluorethan(²H)-säure

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

Trifluoressigsäure-d ist ein Lösungsmittel mit Standardreinheit, das sich für routinemäßige NMR-Analysen eignet (die bei Raumtemperatur durchgeführt werden, wo die Qualität weniger kritisch ist). Trifluoressigsäure-d ist ein synthetisches Reagenz mit einer Isotopenreinheit von 99,5 Atom-%D. Es reagiert SE′ mit (R)-(E)-1,3-Diphenyl-3-trimethylsilylpropen über Antistereochemie und liefert (R)-(E)-1,3-Diphenylpropen-3-d. Die Dampfphasendissoziation von Trifluoressigsäure-d wurde untersucht

Specifications

Synonyme

deuterotrifluoressigsäure | TFA-d | Deutero-2,2,2-Trifluoracetat | Trifluorethan(²H)-säure

Spezifikationen & Reinheit

≥99,5 Atom% D

Anmeldung

Trifluoroacetic acid-d may be employed as solvent to investigate the conformations of cyclic peptides by proton NMR spectra. It may be used to compose NMR solvent mixture to investigate the NMR spectra of high molecular weight polyesters such as polyglyco

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥99.5 atom% D

Namen und Kennungen

Pubchem Sid

528772367

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528772367

Kanonisches Lächeln

C(=O)(C(F)(F)F)O

IUPAC Name

deuterio 2,2,2-trifluoroacetate

InChIKey

DTQVDTLACAAQTR-DYCDLGHISA-N

INCHI

1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD

Isomere SMILES

[2H]OC(=O)C(F)(F)F

WGK Deutschland

3

Alternative CAS-Nummer

76-05-1（unlabeled）

UN-Nummer

2699

Molekulargewicht

115.03

Beilstein

1768662

Reaxy-Rn

742035

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742035&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water.
• Empfindlichkeit: Hygroscopic
• Brechungsindex: 1.3
• Siedepunkt (°C): 75°C
• Schmelzpunkt (°C): -15°C
• Molekulargewicht: 115.030 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 114.999 Da
• Monoisotopic Mass: 114.999 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.400
• Isotope Atom Count: 1
• 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