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380059 Sigma-Aldrich

4-Chloro-3-nitrobenzonitrile

97%

  • CAS Number 939-80-0

  • Linear Formula ClC6H3(NO2)CN

  • Molecular Weight 182.56

  •  Beilstein/REAXYS Number 1639111

  •  EC Number 213-364-2

  •  MDL number MFCD00016987

  •  PubChem Substance ID 24863715

  •  NACRES NA.22

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Properties

Related Categories Building Blocks, C6 to C7, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds - Organic Building Blocks,
Quality Level   100
assay   97%
mp   98-100 °C (lit.)
SMILES string   [O-][N+](=O)c1cc(ccc1Cl)C#N
InChI   1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChI key   XBLPHYSLHRGMNW-UHFFFAOYSA-N

Description

General description

FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.

Application

4-Chloro-3-nitrobenzonitrile may be employed for the radiosynthesis of analogs of serotonin transporter (SERT) ligands for use in positron emission tomography (PET) studies and for the preparation of N-(4-cyano-2-nitrophenyl)glycine.

4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

Packaging

5, 25 g in glass bottle

Safety & Documentation

Safety Information

Symbol 
GHS07  GHS07
Signal word 
Warning
Hazard statements 
Precautionary statements 
Target organs 
Respiratory system
Personal Protective Equipment 
RIDADR 
NONH for all modes of transport
WGK Germany 
WGK 2
RTECS 
DI3050000
Flash Point(F) 
Not applicable
Flash Point(C) 
Not applicable
Protocols & Articles
Peer-Reviewed Papers
15

References

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