248088
2,3,4,5,6-Pentafluorophenylacetic acid
99%
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About This Item
Linear Formula:
C6F5CH2CO2H
CAS Number:
Molecular Weight:
226.10
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
211-497-0
MDL number:
Assay:
99%
Form:
solid
Product Name
2,3,4,5,6-Pentafluorophenylacetic acid, 99%
InChI key
LGCODSNZJOVMHV-UHFFFAOYSA-N
InChI
1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
SMILES string
OC(=O)Cc1c(F)c(F)c(F)c(F)c1F
assay
99%
form
solid
mp
108-110 °C (lit.)
solubility
95% ethanol: soluble 50 mg/mL, clear, colorless to very faintly yellow
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
General description
FT-IR and FT-Raman spectra of 2,3,4,5,6-pentafluorophenylacetic acid has been studied.
signalword
Warning
hcodes
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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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)
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
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
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
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
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