Pentafluoropropionic acid - ≥97% , CAS No.422-64-0

CAS: 422-64-0 Cat. No.: P100790 Molecular Weight: 164.03 Beilstein Registry Number: 1773387 EC Number: 207-021-6

GRADE & PURITY ≥97%

Synonyms

CVNLJCBQMJOXDW-UHFFFAOYSA-N | Z406679890 | AS-48927 | LRMSQVBRUNSOJL-UHFFFAOYSA- | Perfluoropropionic acid | 2,2,3,3,3-Pentafluoropropanoic acid # | InChI=1/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10) | (Pentafluoropropionyloxy)radical | BRN 1773387 | MFCD000

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

The kinetics of the reaction of pentafluoropropionic acid with fluorine atoms was studied.
Pentafluoropropionic acid was used in the analysis of gentamicin with Gemini column by liquid chromatographic (LC) methods

Specifications

Synonyms

CVNLJCBQMJOXDW-UHFFFAOYSA-N | Z406679890 | AS-48927 | LRMSQVBRUNSOJL-UHFFFAOYSA- | Perfluoropropionic acid | 2, 2, 3, 3, 3-Pentafluoropropanoic acid # | InChI=1/C3HF5O2/c4-2(5, 1(9)10)3(6, 7)8/h(H, 9, 10) | (Pentafluoropropionyloxy)radical | BRN 1773387 | MFCD000

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183568
• Canonical Smiles: C(=O)(C(C(F)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3,3-pentafluoropropanoic acid
• InChIKey: LRMSQVBRUNSOJL-UHFFFAOYSA-N
• INCHI: 1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)
• Isomeric SMILES: C(=O)(C(C(F)(F)F)(F)F)O
• WGK Germany: 3
• RTECS: UF6475000
• UN Number: 3265
• Molecular Weight: 164.03
• Beilstein: 1773387
• Reaxy-Rn: 1773387
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1773387&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl carboxylic acid and derivatives
• Alternative Parents: Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Ether,Chloroform,Benzene,Acetone,Ethanol
• Sensitivity: Moisture sensitive
• Refractive Index: 1.283-1.286
• Boil Point(°C): 96°C
• Molecular Weight: 164.030 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 163.99 Da
• Monoisotopic Mass: 163.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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

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2. Xianjun Tan, Zhenying Jiang, Wenhui Ding, Mingkun Zhang, Yuxiong Huang.  (2022)  Multiple interactions steered high affinity toward PFAS on ultrathin layered rare-earth hydroxide nanosheets: Remediation performance and molecular-level insights.  WATER RESEARCH,      [PMID:36603309] [10.1016/j.watres.2022.119558]

3. Min Yang, Xiaolei Zhang, Yicheng Yang, Qiang Liu, Long D. Nghiem, Wenshan Guo, Huu Hao Ngo.  (2021)  Effective destruction of perfluorooctanoic acid by zero-valent iron laden biochar obtained from carbothermal reduction: Experimental and simulation study.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:34543795] [10.1016/j.scitotenv.2021.150326]

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