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548693

Sigma-Aldrich

5-Chloro-2-fluorobenzonitrile

97%

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About This Item

Linear Formula:
ClC6H3(F)CN
CAS Number:
57381-34-7
Molecular Weight:
155.56
EC Number:
260-710-3
MDL number:
MFCD01631434
UNSPSC Code:
12352100
PubChem Substance ID:
24879051
NACRES:
NA.22

assay

97%

mp

67-70 °C (lit.)

SMILES string

Fc1ccc(Cl)cc1C#N

InChI

1S/C7H3ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

InChI key

GJNJDELEHIGPKJ-UHFFFAOYSA-N

General description

5-Chloro-2-fluorobenzonitrile is a benzonitrile derivative. The X-ray diffraction analysis indicates that its crystals belong to the monoclinic crystal system and P21/c space group.
5-Chloro-2-fluorobenzonitrile may be used in the preparation of methyl 3-amino-5-chlorobenzo[b]thiophene-2-carboxylate by reacting with methyl thioglycolate and triethylamine via microwave-assisted synthesis.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
BCCK7015
BCBR9502V
1439920V
1439920
12016PD

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Analysis of Small Molecule X-Ray Crystal Structures: Chemical Crystallography with Undergraduate Students in a Teaching Laboratory.
Aldeborgh H, et al.
Journal of Chemical Crystallography, 44(2), 70-81 (2014)
Mark C Bagley et al.
Organic & biomolecular chemistry, 13(24), 6814-6824 (2015-05-28)
Microwave irradiation of 2-halobenzonitriles and methyl thioglycolate in the presence of triethylamine in DMSO at 130 °C provides rapid access to 3-aminobenzo[b]thiophenes in 58-96% yield. This transformation has been applied in the synthesis of the thieno[2,3-b]pyridine core motif of LIMK1

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