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

CAS: 2516-99-6 Cat. No.: T162557 Formula: C₃H₃F₃O₂ Molecular Weight: 128.05 Beilstein Registry Number: 2(4)735 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488193763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193763
• Canonical Smiles: 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)
• Isomeric SMILES: C(C(=O)O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 2777972
• UN Number: 2924
• Packing Group: III
• Molecular Weight: 128.05
• Beilstein: 2(4)735
• Reaxy-Rn: 1751796

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.333(lit.)
• Flash Point(°F): 197.6 °F
• Flash Point(°C): 92 °C
• Boil Point(°C): 145 °C/746 mmHg(lit.)
• Melt Point(°C): 9.7°C(lit.)
• Molecular Weight: 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

References

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]

Frequently Asked Questions

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.