1-Chloro-3,4-difluorobenzene Chemical Properties

Boiling point:

126 °C (lit.)

Density 

1.33 g/mL at 25 °C (lit.)

refractive index 

n20/D 1.475(lit.)

Flash point:

96 °F

storage temp. 

Sealed in dry,Room Temperature

form 

clear liquid

color 

Colorless to Light yellow

BRN 

2081081

InChI

InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChIKey

OPQMRQYYRSTBME-UHFFFAOYSA-N

SMILES

C1(F)=CC=C(Cl)C=C1F

CAS DataBase Reference

696-02-6(CAS DataBase Reference)

NIST Chemistry Reference

1-Chloro-3,4-difluorobenzene(696-02-6)

Safety Information

Hazard Codes 

Xn,F,Xi,N

Risk Statements 

10-22-36/37/38

Safety Statements 

16-26-36-37/39

RIDADR 

UN 1993 3/PG 3

WGK Germany 

3

Hazard Note 

Flammable

HazardClass 

3

PackingGroup 

III

HS Code 

29039990

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

1-Chloro-3,4-difluorobenzene Usage And Synthesis

Chemical Properties

Clear colourless to light yellow liquid

Uses

4-Chloro-1,2-difluorobenzene may be used in the preparation of 1-chloro-4,5-difluoro-2-nitrobenzene.

General Description

4-Chloro-1,2-difluorobenzene is a halogenated benzene derivative. Its proton shielding has been computed using ab initio methods.

Synthesis

GENERAL STEPS: In a FEP or PFA reactor equipped with a PTFE-lined magnetic stir bar and connected to a gas scrubber bottle, substituted benzene (0.95-1.10 mmol), 1,1,1,3,3-pentafluorobutane (2 mL per mL of C6H5R), and BF3-Et2O (1.3-1.5 mmol/mmol C6H5R) were added. The mixture was stirred at 0-5 °C (ice bath) for 10-15 min, followed by the addition of XeF2 (1.2-1.3 mmol/mmol C6H5R) in batches. After each addition, the mixture was stirred at 22-25 °C for 3-5 min and recooled. After all XeF2 was added, the resulting dark-colored solution was continued to be stirred at 22-25 °C for 15-30 min. Upon completion of the reaction, the reaction was quenched by the addition of 10% aqueous KHCO3, the organic layer was separated and filtered through a short column packed with silica gel (40-60 μm) and finally dried over magnesium sulfate. The resulting solution was analyzed by 19F NMR and GC/MS. The major products are listed in the table and the remaining products are as follows (with GC/MS data).

References

[1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407
[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8

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