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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

Signal Word

Warning

Hazard Statements

H302 + H312 + H332

Hazard Classifications

Acute Tox. 4 Oral

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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

JAN Code

548693-1G:4548173168791
548693-5G:4548173168807
548693-BULK:
548693-VAR:

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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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