Bruker standard solvent - suitable for MALDI-MS, 50% ACN + 47.5% H2O + 2.5% TFA , CAS No.76-05-1

CAS: 76-05-1 Cat. No.: B433654 Formule: CF₃COOH Poids moléculaire: 114.02 Beilstein Registry Number: 742035 Numéro CE: 200-929-3

GRADE & PURITY suitable for MALDI-MS, 50% ACN + 47.5% H2O + 2.5% TFA

Synonyms

TFA | EN300-19296 | flurtamone TP1 | Perfluoroacetic acid | BP-20560 | trifluoracetate | Trifluoroacetic acid, >=99.995% Trace metals grade | Acetic acid, trifluoro- | EC 200-929-3 | Trifluoracetic acid | Trifluoroacetic acid, commercial grade | UNII-E5R8

Storage

Room temperature

Shipped In

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Vue d’ensemble

Trifluoroacetic acid (TFA) is a nonaqueous solvent. At room temperature, TFA has the ability to liquify native and regenerated celluloses.

Specifications

Synonymes

TFA | EN300-19296 | flurtamone TP1 | Perfluoroacetic acid | BP-20560 | trifluoracetate | Trifluoroacetic acid, >=99.995% Trace metals grade | Acetic acid, trifluoro- | EC 200-929-3 | Trifluoracetic acid | Trifluoroacetic acid, commercial grade | UNII-E5R8

Spécifications et pureté

suitable for MALDI-MS, 50% ACN + 47.5% H2O + 2.5% TFA

Mécanismes biochimiques et physiologiques

Trifluoroacetic acid (TFA) is mainly preferred as an internal chemical shift referencing agent in 19F NMR.

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

• Pubchem Sid: 508810366
• Sourires canoniques: C(=O)(C(F)(F)F)O
• IUPAC Name: 2,2,2-trifluoroacetic acid
• InChIKey: DTQVDTLACAAQTR-UHFFFAOYSA-N
• INCHI: 1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
• Isomères SMILES: C(=O)(C(F)(F)F)O
• WGK Allemagne: 2
• RTECS: AJ9625000
• Numéro ONU: 2699
• Groupe d'emballage: I
• Poids moléculaire: 114.02
• Beilstein: 742035
• 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
    • Classe Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• 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: organofluorine compound - monocarboxylic acid

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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: n20/D 1.3 (lit.)
• Point d'éclair (°C): >100°C
• Point d'ébullition (°C): 72-73°
• Point de fusion (°C): -15°
• Poids moléculaire: 114.020 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 113.993 Da
• Monoisotopic Mass: 113.993 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• 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: 1