Trifluoroacetic acid（TFA） - HPLC grade, ≥99.5% , CAS No.76-05-1

CAS: 76-05-1 Cat. No.: T103294 Formula: CF₃COOH Molecular Weight: 114.02 Beilstein Registry Number: 742035 EC Number: 200-929-3

GRADE & PURITY HPLC grade, ≥99.5%

Synonyms

TFA | flurtamone TP1 | Perfluoroacetic acid | trifluoracetate | Trifluoracetic acid | NCIOpen2_000728 | trifluoroacetic aicd | WLN: QVXFFF | CF3COOH | SNOFKGQEUYMNCE-UHFFFAOYSA-N | perfluoro-n-ethanoic acid | trifluoro aceticacid | NSC77366 | NSC-77366 |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

TFA | flurtamone TP1 | Perfluoroacetic acid | trifluoracetate | Trifluoracetic acid | NCIOpen2_000728 | trifluoroacetic aicd | WLN: QVXFFF | CF3COOH | SNOFKGQEUYMNCE-UHFFFAOYSA-N | perfluoro-n-ethanoic acid | trifluoro aceticacid | NSC77366 | NSC-77366 |

Specifications & Purity

HPLC grade, ≥99.5%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

HPLC grade

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

508811492

Canonical Smiles

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)

Isomeric SMILES

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

WGK Germany

2

RTECS

AJ9625000

UN Number

2699

Packing Group

I

Molecular Weight

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
    • 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；Heat sensitive
• Refractive Index: n20/D 1.3 (lit.)
• Flash Point(°C): >100°C
• Boil Point(°C): 72-73°
• Melt Point(°C): -15°
• Molecular Weight: 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