3-(BROMOMETHYL)BENZOIC ACID Chemical Properties

Melting point:

151-152 °C

Boiling point:

338.1±25.0 °C(Predicted)

Density 

1.635±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

DMSO, Methanol

form 

Solid

pka

4.08±0.10(Predicted)

color 

Off-White

InChI

InChI=1S/C8H7BrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)

InChIKey

FTPAHNNMUYOHOB-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=CC(CBr)=C1

CAS DataBase Reference

6515-58-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn

Risk Statements 

22-36

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

2916399090

3-(BROMOMETHYL)BENZOIC ACID Usage And Synthesis

Chemical Properties

Off-White Solid

Uses

3-(Bromomethyl)benzoic Acid is a compound useful in organic synthesis and other pharmacological processes.

Synthesis

a) A mixture of m-toluic acid (15.0 g, 110 mmol), N-bromosuccinimide (19.60 g, 110 mmol) and tert-butyl peroxybenzoate (2.1 mL, 110 mmol) was mixed in carbon tetrachloride (50 mL) and heated to reflux the reaction overnight. Upon completion of the reaction, the mixture was cooled to room temperature and concentrated under reduced pressure. The resulting residue was washed with carbon tetrachloride and subsequently vacuum filtered. The filtrate was evaporated to dryness to afford the white solid product 3-bromomethylbenzoic acid (12.57 g, 53% yield). The structure of the product was confirmed by 1H NMR (400 MHz, CDCl3): δ 7.93 (m, 2H), 7.43 (m, 2H), 4.55 (s, 2H).

References

[1] Patent: US2002/49316, 2002, A1

3-(BROMOMETHYL)BENZOIC ACID(6515-58-8)Related Product Information

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