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102407

Sigma-Aldrich

4-Fluorophenylacetonitrile

99%

Synonym(s):

4-Fluorobenzyl cyanide

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About This Item

Linear Formula:
FC6H4CH2CN
CAS Number:
459-22-3
Molecular Weight:
135.14
EC Number:
207-286-8
MDL number:
MFCD00001917
UNSPSC Code:
12352100
PubChem Substance ID:
24846576
NACRES:
NA.22

Quality Level

100

Assay

99%

refractive index

n20/D 1.5002 (lit.)

bp

119-120 °C/18 mmHg (lit.)

density

1.126 g/mL at 25 °C (lit.)

SMILES string

Fc1ccc(CC#N)cc1

InChI

1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

InChI key

JHQBLYITVCBGTO-UHFFFAOYSA-N

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General description

4-Fluorophenylacetonitrile is starting reagent in the synthesis of 1-Alkyl-N-[2-ethyl-2-(4-fluorophenyl)butyl]piperidine-4-carboxamide derivatives.

Biochem/physiol Actions

4-Fluorophenylacetonitrile undergoes biotransformation to 4-Fluorophenylacetic acid by marine fungi, Aspergillus sydowii Ce19.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

226.4 °F - closed cup

Flash Point(C)

108 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Susumu Watanuki et al.
Bioorganic & medicinal chemistry, 19(18), 5628-5638 (2011-08-31)
We synthesized and evaluated inhibitory activity against T-type Ca(2+) channels for a series of 1-alkyl-N-[2-ethyl-2-(4-fluorophenyl)butyl]piperidine-4-carboxamide derivatives. Structure-activity relationship studies have revealed that dialkyl substituents at the benzylic position play an important role in increasing inhibitory activity. Oral administration of N-[2-ethyl-2-(4-fluorophenyl)butyl]-1-(2-phenylethyl)piperidine-4-carboxamide
Julieta Rangel de Oliveira et al.
Marine biotechnology (New York, N.Y.), 15(1), 97-103 (2012-07-14)
Marine fungi belonging to the genera Aspergillus, Penicillium, Cladosporium, and Bionectria catalyzed the biotransformation of phenylacetonitrile to 2-hydroxyphenylacetic acid. Eight marine fungi, selected and cultured with phenylacetonitrile in liquid mineral medium, catalyzed it quantitative biotransformation to 2-hydroxyphenylacetic acid. In this

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