2-Bromo-5-nitrobenzotrifluoride Chemical Properties

Melting point:

41-44 °C (lit.)

Boiling point:

87-88 °C/3 mmHg (lit.)

Density 

1.7750 (estimate)

Flash point:

>230 °F

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

color 

White to Light yellow to Green

BRN 

2460260

Exposure limits

ACGIH: TWA 2.5 mg/m3
NIOSH: IDLH 250 mg/m3

InChI

InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H

InChIKey

SXEQQBBOAMHOID-UHFFFAOYSA-N

SMILES

C1(Br)=CC=C([N+]([O-])=O)C=C1C(F)(F)F

CAS DataBase Reference

367-67-9(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

36/37/38-20/21/22

Safety Statements 

37/39-26-24/25

RIDADR 

2306

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29049090

MSDS

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

2-Bromo-5-nitrobenzotrifluoride Usage And Synthesis

Chemical Properties

yellow crystals

Uses

2-Bromo-5-nitrobenzotrifluoride may be used in the preparation of:

• new unsymmetrical diamine monomer containing both the benzimidazole ring and trifluoromethyl group, 6,4′-diamino-2′-trifluoromethyl-2-phenylbenzimidazole
• 2,5-bis[(4-nitro-2-trifluoromethylphenoxy)-phenyl]diphenylphosphine oxide (BNTFDPO)

Synthesis

General procedure for the synthesis of 2-bromo-5-nitrobenzotrifluoride from o-bromobenzotrifluoride: 260 g of concentrated sulfuric acid (98%) was placed in a reaction flask at room temperature, and 120 g of fuming nitric acid was added slowly to prepare a nitrification acid mixture. The temperature of the reaction system was maintained at 50-60°C, and 390g of o-bromobenzotrifluoride was slowly added to the mixed acid. After the addition was completed, the temperature was maintained and the reaction continued to be stirred until the GC test showed that the raw material was completely consumed and the reaction was completed. After the reaction solution was left to stratify, the upper organic phase was separated and washed to neutrality with alkali. A bright yellow liquid was obtained, which was immediately post-treated to finally obtain 450.4 g of 2-bromo-5-nitrobenzotrifluoride, with a GC purity of 95% and a yield of 92%.

References

[1] Patent: CN106905104, 2017, A. Location in patent: Paragraph 0020-0021
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 3932

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