548693
5-Chloro-2-fluorobenzonitrile
97%
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About This Item
Linear Formula:
ClC6H3(F)CN
CAS Number:
Molecular Weight:
155.56
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
260-710-3
MDL number:
Assay:
97%
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.
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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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
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 548693-5G | 04061832100821 |
| 548693-1G | 04061825766966 |