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Sigma-Aldrich

2,4,5-Trifluorobenzonitrile

99%

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About This Item

Linear Formula:
F3C6H2CN
CAS Number:
98349-22-5
Molecular Weight:
157.09
MDL number:
MFCD00013289
UNSPSC Code:
12352100
PubChem Substance ID:
24859720
NACRES:
NA.22

Assay

99%

form

liquid

refractive index

n20/D 1.4736 (lit.)

density

1.373 g/mL at 25 °C (lit.)

functional group

fluoro
nitrile

SMILES string

Fc1cc(F)c(cc1F)C#N

InChI

1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H

InChI key

DLKNOGQOOZFICZ-UHFFFAOYSA-N

General description

Raman and FTIR spectra of 2,4,5- Trifluorobenzonitrile was studied.[1] Highly regioselective substitution reaction of 2,4,5-trifluorobenzonitrile was reported.[2]

Application

2,4,5-Trifluorobenzonitrile was used in preparation of novel linker in solid phase synthesis, 2-(2-fluoro-4-hydroxymethyl-5-methoxy-phenoxy)acetic acid.[3]

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

181.4 °F - closed cup

Flash Point(C)

83 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKBP3882V
10921PW
19507LE
U19826
20526EE

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Regioselective nucleophilic substitutions of fluorobenzene derivatives
Wells KM, et al.
Tetrahedron Letters, 37(36), 6439-6442 (1996)
V Mukherjee et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 71(4), 1571-1580 (2008-08-12)
Raman and FTIR spectra of 2,4,5- and 3,4,5-tri-fluoro-benzonitriles have been recorded in the regions 50-4000 cm(-1) and 400-4000 cm(-1), respectively. Measurement of depolarization ratios for the Raman lines has also been made. Optimized geometrical parameters, charge distributions and vibrational wavenumbers
Fredrik K Wallner et al.
Organic & biomolecular chemistry, 5(15), 2464-2471 (2007-07-20)
Gel-phase (19)F NMR spectroscopy is a useful monitoring technique for solid-phase organic chemistry due to the high information content it delivers and swift acquisition times, using standard NMR spectrometers. This paper describes the synthesis of the novel linker 2-(2-fluoro-4-hydroxymethyl-5-methoxy-phenoxy)acetic acid

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