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248088

Sigma-Aldrich

2,3,4,5,6-Pentafluorophenylacetic acid

99%

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About This Item

Linear Formula:
C6F5CH2CO2H
CAS Number:
653-21-4
Molecular Weight:
226.10
EC Number:
211-497-0
MDL number:
MFCD00004316
UNSPSC Code:
12352100
PubChem Substance ID:
24854915
NACRES:
NA.22

Assay

99%

form

solid

mp

108-110 °C (lit.)

solubility

95% ethanol: soluble 50 mg/mL, clear, colorless to very faintly yellow

SMILES string

OC(=O)Cc1c(F)c(F)c(F)c(F)c1F

InChI

1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)

InChI key

LGCODSNZJOVMHV-UHFFFAOYSA-N

General description

FT-IR and FT-Raman spectra of 2,3,4,5,6-pentafluorophenylacetic acid has been studied.

Application

2,3,4,5,6-Pentafluorophenylacetic acid has been used in the preparation of:
  • 2,3,4,5,6-pentafluorophenylacetyl chloride
  • 4-bromo-phenacyl-2,3,4,5,6-pentafluorophenyl acetate

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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S L De Wall et al.
Proceedings of the National Academy of Sciences of the United States of America, 97(12), 6271-6276 (2000-06-07)
The alkali metal cations Na(+) and K(+) have several important physiological roles, including modulating enzyme activity. Recent work has suggested that alkali metal cations may be coordinated by pi systems, such as the aromatic amino acid side chains. The ability
Aromatic polyfluoro-compounds. Part VIII. Pentafluorobenzaldehyde and related pentafluorophenyl ketones and carboxylic acids.
Barbour AK, et al.
Journal of the Chemical Society, 808-817 (1961)
V Balachandran et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 127, 473-483 (2014-03-26)
The FT-IR (4000-400cm(-)(1)) and FT-Raman spectra (3500-100cm(-)(1)) of 2,3,4,5,6-pentafluorophenylacetic acid (PAA) have been recorded. Density functional theory calculation with LSDA/6-31+G(d,p) and B3LYP/6-31+G(d,p) basis sets have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational
Mateusz Daśko et al.
European journal of medicinal chemistry, 128, 79-87 (2017-02-06)
In the present work, we report convenient methods for the synthesis of 3-(4-aminophenyl)-coumarin-7-O-sulfamate derivatives N-acylated with fluorinated analogues of benzoic or phenylacetic acid as steroid sulfatase (STS) inhibitors. The design of these potential STS inhibitors was supported by molecular modeling
Sebastian Demkowicz et al.
Chemical biology & drug design, 87(2), 233-238 (2015-08-19)
In the present work, we report the initial results of our study on a series of 3-phenylcoumarin sulfamate-based compounds containing C-F bonds as novel inhibitors of steroid sulfatase. The new compounds are potent steroid sulfatase inhibitors, possessing more than 10

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