2,4,6-Trifluorophenol - ≥97% , CAS No.2268-17-9

CAS: 2268-17-9 Cat. No.: T122609 Molecular Weight: 148.08 Beilstein Registry Number: 2089551 EC Number: 627-444-3 PubChem CID: 519974

GRADE & PURITY ≥97%

Synonyms

EN300-1826322 | J-014807 | JS-4098 | AKOS006221430 | AC-3819 | BP-11128 | Phenol, 2,4,6-trifluoro- | FT-0609870 | DTXSID00334211 | A4846 | 2,4,6-Trifluorophenol | 2,4,6-Trifluoro-phenol | AM61850 | InChI=1/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10 | SR-1C12

Storage

Room temperature

Shipped In

Normal

Overview

2,4,6-Trifluorophenol is a trihalogenated phenol, which is a substrate for the enzyme, dehaloperoxidase (DHP). It is known that DHP is a dual-function protein that displays elements of both hemoglobins and peroxidases. Studies indicate that DHP has a role in oxygen transport, oxidizing halogenated phenols in the presence of hydrogen peroxide. These studies reveal that 2,4,6-Trifluorophenol alters the stereochemistry of the enzyme binding site. Furthermore, 2,4,6-Trifluorophenol can be used to determine the mechanism of DHP and the role of all the intermediates formed during turnover. Another application of this product is that 2,4,6-Trifluorophenol may be used in an indirect enzyme-linked immunosorbent assay (ELISA) for the biological monitoring of 2,4,6-trichlorophenol. Additionally, association of phenol and 2,4,6-trifluorophenol has been investigated by 1H- and 19F-NMR spectroscopy.
A trihalogenated phenol, which is a substrate for the enzyme, dehaloperoxidase (DHP)

Specifications

Synonyms

EN300-1826322 | J-014807 | JS-4098 | AKOS006221430 | AC-3819 | BP-11128 | Phenol, 2, 4, 6-trifluoro- | FT-0609870 | DTXSID00334211 | A4846 | 2, 4, 6-Trifluorophenol | 2, 4, 6-Trifluoro-phenol | AM61850 | InChI=1/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2, 10 | SR-1C12

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190042
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190042
• Canonical Smiles: C1=C(C=C(C(=C1F)O)F)F
• IUPAC Name: 2,4,6-trifluorophenol
• InChIKey: QQFWMPUXPLBWTG-UHFFFAOYSA-N
• INCHI: 1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• Isomeric SMILES: C1=C(C=C(C(=C1F)O)F)F
• WGK Germany: 3
• PubChem CID: 519974
• Molecular Weight: 148.08
• Beilstein: 2089551

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 P-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: P-fluorophenols
• Alternative Parents: O-fluorophenols Fluorobenzenes Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-fluorophenol - 2-fluorophenol - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-fluorophenols. These are fluorophenols carrying a iodine at the C4 position of the benzene ring.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 49-51°C
• Molecular Weight: 148.080 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 148.014 Da
• Monoisotopic Mass: 148.014 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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

1. Juan Li, Boqiang Li, Huimei Pan, Yiya Wei, Yang Yang, Nan Xu, Baiyang Chen, Madjid Mohseni, Ehsan Banayan Esfahani.  (2022)  Total organic fluorine (TOF) analysis by completely converting TOF into fluoride with vacuum ultraviolet.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:35236042] [10.1016/j.jhazmat.2022.128389]