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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.)

functional group

fluoro
nitrile

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

102407-10KG:
102407-1KG:
102407-100G:4548173101989
102407-BULK:
102407-25G:4548173101996
102407-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
STBG3896V
STBG2743V
S60108V
STBC0499V
STBB9199V

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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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