5-BROMO-2-NITRO-BENZOIC ACID Chemical Properties

Melting point:

139-141°C

Boiling point:

382.08°C (rough estimate)

Density 

2.0176 (rough estimate)

refractive index 

1.6500 (estimate)

storage temp. 

Sealed in dry,Room Temperature

form 

powder

pka

1.85±0.25(Predicted)

color 

Light creamy gold

InChI

InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)

InChIKey

FNINYRSNPGPWEL-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(Br)=CC=C1[N+]([O-])=O

Safety Information

Hazard Codes 

Xi

Risk Statements 

20/21/22

Safety Statements 

22-24/25

HS Code 

29163990

5-BROMO-2-NITRO-BENZOIC ACID Usage And Synthesis

Uses

5-Bromo-2-nitrobenzoic acid is a carboxylic acid derivative and can be used as an organic intermediate.

Chemical Properties

Colorless crystal

Synthesis

3-Bromobenzoic acid (249 g, 1.24 mol, 1.0 eq.) was suspended in concentrated sulfuric acid (800 mL), and the suspension was cooled to 0 °C. The solution was then mixed with nitric acid (57.2 mL, 1.2 mol). Nitric acid (57.1 mL, 1.2 mol) was slowly added dropwise with stirring. After the dropwise addition was completed, the reaction mixture was gradually warmed to 20 °C and stirring was continued for 1 hour. After completion of the reaction, the mixture was carefully poured into ice water (2 L). The precipitate precipitated was collected by filtration, washed sequentially with water (1000 mL x 2) and dried to give 5-bromo-2-nitrobenzoic acid (280 g, 1.14 mol, 91.94% yield) as a white solid. The product was characterized by 1H NMR (400 MHz, DMSO-d6): δ= 14.12 (br.s, 1H), 8.00 (d, J = 1.8 Hz, 1H), 7.98-7.90 (m, 2H).

References

[1] Patent: US2017/190713, 2017, A1. Location in patent: Paragraph 0188
[2] Small, 2015, vol. 11, # 33, p. 4090 - 4096

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