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248088

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

Name: 2,3,4,5,6-Pentafluorophenylacetic acid
Brand: ALDRICH

99%

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About This Item

Linear Formula:

C₆F₅CH₂CO₂H

CAS Number:

653-21-4

Molecular Weight:

226.10

NACRES:

NA.22

PubChem Substance ID:

24854915

UNSPSC Code:

12352100

EC Number:

211-497-0

MDL number:

MFCD00004316

Assay:

99%

Form:

solid

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Properties

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

Description

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

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Synthetic receptors as models for alkali metal cation-pi binding sites in proteins.

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

Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid.

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

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)

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Global Trade Item Number

SKU	GTIN
248088-5G	04061831810226