3-Chloro-2-fluorobenzonitrile Chemical Properties

Melting point:

40-44 °C(lit.)

Boiling point:

206.3±20.0 °C(Predicted)

Density 

1.33±0.1 g/cm3(Predicted)

Flash point:

164 °F

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to lump

color 

White to Light yellow to Light orange

InChI

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

InChIKey

CHKLNKWJIDQKFV-UHFFFAOYSA-N

SMILES

C(#N)C1=CC=CC(Cl)=C1F

CAS DataBase Reference

94087-40-8(CAS DataBase Reference)

NIST Chemistry Reference

Benzonitrile, 3-chloro-2-fluoro-(94087-40-8)

Safety Information

Hazard Codes 

Xn,T,Xi,N

Risk Statements 

20/21/22

Safety Statements 

36/37

RIDADR 

3439

WGK Germany 

3

Hazard Note 

Toxic

HazardClass 

IRRITANT

HazardClass 

6.1

PackingGroup 

III

HS Code 

29269090

MSDS

• Language:English Provider:SigmaAldrich

3-Chloro-2-fluorobenzonitrile Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Synthesis

General procedure for the synthesis of 3-chloro-2-fluorobenzonitrile from 2,3-dichlorobenzonitrile: Under the protection of nitrogen, 1200g of cyclobutanesulfone, 280g of potassium fluoride, 50g of tetramethylammonium chloride and 688g of 2,3-dichlorobenzonitrile were added to a dry 2L four-necked flask. stirring was turned on, and the temperature was slowly raised to 210°C and kept at this temperature for 8 hours, and the progress of the reaction was monitored by a control sample until the The content of the reaction material was ≤1%. After the reaction was completed, the reaction solution was subjected to short distillation, and 560 g of 2-fluoro-3-chlorobenzonitrile was collected, with the product purity ≥99% and the yield of 90%.

References

[1] Patent: CN104529729, 2016, B. Location in patent: Paragraph 0025; 0026
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 17, p. 2720 - 2725

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