3-Chloro-4-fluorobenzoic acid Chemical Properties

Melting point:

133-135 °C(lit.)

Boiling point:

92°C/22mm

Density 

1.4016 (estimate)

storage temp. 

Sealed in dry,Room Temperature

form 

powder to crystal

pka

3.77±0.10(Predicted)

color 

White to Light yellow to Light orange

BRN 

2574799

InChI

InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)

InChIKey

PKTSBFXIHLYGEY-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

403-16-7(CAS DataBase Reference)

EPA Substance Registry System

Benzoic acid, 3-chloro-4-fluoro- (403-16-7)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

36/37/38-20/21/22

Safety Statements 

37/39-26-36-24/25

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29163990

MSDS

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

3-Chloro-4-fluorobenzoic acid Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

3-Chloro-4-fluorobenzoic Acid is a useful research chemical compound used as a reactant in the structure-activity relationship study on substituted 1-Benzyl-5-phenyltetrazole P2X7 Antagonists.

Synthesis

General procedure for the synthesis of 3-chloro-4-fluorobenzoic acid from 3-chloro-4-fluorobenzoyl chloride: 2 g of 3-chloro-4-fluorobenzoyl chloride (99.6% purity, GC [a/a]) was mixed with 4 g of 50% sodium hydroxide solution and 20 g of water, and the reaction was carried out at 60 °C with cautious hydrolysis. After completion of the reaction, the reaction solution was continued to be stirred at room temperature for 2 hours. Subsequently, the reaction mixture was acidified with concentrated hydrochloric acid to pH 1. The precipitated 3-chloro-4-fluorobenzoic acid was washed sequentially with dilute hydrochloric acid and water and then dried. 1.68 g of white powdery 3-chloro-4-fluorobenzoic acid was finally obtained in 92.8% yield of the theoretical value. Melting point of the product: 136 °C (literature value: 136 °C).

References

[1] Patent: US6187952, 2001, B1

3-Chloro-4-fluorobenzoic acid(403-16-7)Related Product Information

• 4-(Chloromethyl)benzoic acid
• Benzyl chloroformate
• 3-Chloroperoxybenzoic acid
• 3-Chloro-4-fluorobenzonitrile
• 4-Fluorobenzoic acid
• (+)-MENTHYL CHLOROFORMATE
• Pentyl chloroformate
• Isobutyl chloroformate
• t-butyl chloroformate
• Methyl chloroformate
• 3,5-Dichloro-4-fluorobenzoic acid
• 3-Chloro-2,4,5-trifluorobenzoic acid
• 3-CHLORO-2,4,5,6-TETRAFLUOROBENZOIC ACID
• 3-Chloro-2,4-difluorobenzoic acid
• 5-CHLORO-2,4-DIFLUOROBENZOIC ACID
• Ethyl chloroformate
• 3-CHLORO-5-FLUOROBENZOIC ACID
• Difluorochloromethane