3,3,3-Trifluoropropionic Acid - ≥98%(GC) , CAS No.2516-99-6

CAS: 2516-99-6 Cat. No.: T162557 Fórmula: C₃H₃F₃O₂ Peso molecular: 128.05 Beilstein Registry Number: 2(4)735 Número EC: 629-437-0 PubChem CID: 2777972

GRADE & PURITY ≥98%(GC)

Synonyms

AS-38506 | SCHEMBL185832 | trifluoromethyl acetic acid | 3,3,3,-trifluoropropionic acid | 3,3,3-trifluoropropanoic acid | PROPANOIC ACID, 3,3,3-TRIFLUORO- | FT-0613979 | FT-PFCA; C3H3F3O2 | C3H3F3O2 | 3,3,3-trifluoro propanoic acid | 3,3,3-Trifluoropropio

Storage

Room temperature

Shipped In

Normal

Descripción general

3,3,3-Trifluoropropionic acid may be used in the synthesis of: . 2,2,2-trifluoroethyl 3,3,3-trifluoroprionate .ethyl 3,3,3-trifluoroprionate . N-trifluoropropionyl-D-mannosamine . 3,3,3-trifluoropropanoyl chloride

Specifications

Sinónimos

AS-38506 | SCHEMBL185832 | trifluoromethyl acetic acid | 3,3,3,-trifluoropropionic acid | 3,3,3-trifluoropropanoic acid | PROPANOIC ACID, 3,3,3-TRIFLUORO- | FT-0613979 | FT-PFCA; C3H3F3O2 | C3H3F3O2 | 3,3,3-trifluoro propanoic acid | 3,3,3-Trifluoropropio

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488193763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193763
• Sonrisas canónicas: C(C(=O)O)C(F)(F)F
• IUPAC Name: 3,3,3-trifluoropropanoic acid
• InChIKey: KSNKQSPJFRQSEI-UHFFFAOYSA-N
• INCHI: 1S/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)
• Isómeros SMILES: C(C(=O)O)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 2777972
• Número ONU: 2924
• Grupo de embalaje: III
• Peso molecular: 128.05
• Beilstein: 2(4)735
• Reaxy-Rn: 1751796

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.333(lit.)
• Punto de inflamación (°F): 197.6 °F
• Punto de inflamación (°C): 92 °C
• Punto de ebullición (°C): 145 °C/746 mmHg(lit.)
• Punto de fusión (°C): 9.7°C(lit.)
• Peso molecular: 128.050 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 128.009 Da
• Monoisotopic Mass: 128.009 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.200
• 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

Referencias

1. Tian-Tian Ma, Cheng Yang, Hai-Long Qian, Piming Ma, Tianxi Liu, Xiu-Ping Yan.  (2023)  Trifluoromethyl-Functionalized 2D Covalent Organic Framework for High-Resolution Separation of Isomers.  ACS Applied Materials & Interfaces,      [PMID:37367939] [10.1021/acsami.3c05369]

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2516-99-6, the molecular formula is C3H3F3O2, and the molecular weight is 128.05 g/mol. InChIKey KSNKQSPJFRQSEI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.