4-Bromo-2,5-difluorobenzoic acid

Base Information

• Chemical Name: 4-Bromo-2,5-difluorobenzoic acid
• CAS No.: 28314-82-1
• Molecular Formula: C7H3BrF2O2
• Molecular Weight: 237
• Hs Code.: 2916399090
• European Community (EC) Number: 847-083-7
• DSSTox Substance ID: DTXSID70356384
• Wikidata: Q72454333
• Mol file: 28314-82-1.mol

Synonyms:4-bromo-2,5-difluorobenzoic acid;28314-82-1;Benzoic acid, 4-bromo-2,5-difluoro-;MFCD00844105;4-Bromo-2,5-difluorobenzoicacid;SCHEMBL590353;AMY6481;DTXSID70356384;CL8911;AKOS013532449;CS-W006705;GS-3943;AC-28609;SY022704;EN300-124100;A876744;Z1203660652

Chemical Property of 4-Bromo-2,5-difluorobenzoic acid

Chemical Property:

• Boiling Point: 285.0±40.0 °C(Predicted)
• PKA: 2.70±0.10(Predicted)
• PSA: 37.30000
• Density: 1.872±0.06 g/cm3(Predicted)
• LogP: 2.42550
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 235.92845
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-2,5-difluorobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)Br)F)C(=O)O

Technology Process of 4-Bromo-2,5-difluorobenzoic acid

There total 5 articles about 4-Bromo-2,5-difluorobenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

carbon dioxide (124-38-9,18923-20-1) + 1,4-dibromo-2,5-difluorobenzene (327-51-5) → 4-bromo-2,5-difluorobenzoic acid (28314-82-1)

Guidance literature:

1,4-dibromo-2,5-difluorobenzene; With n-butyllithium; In diethyl ether; hexane; at -78 ℃; for 2h; Inert atmosphere;

carbon dioxide; In diethyl ether; hexane; at 20 ℃; for 1h;

Reference yield: 59.0%

tert-butyl 4-bromo-2,5-difluorobenzoate (1621165-11-4) → 4-bromo-2,5-difluorobenzoic acid (28314-82-1)

Guidance literature:

With trifluorormethanesulfonic acid; In dichloromethane; at 0 - 20 ℃; for 3h;

Reference yield:

carbon dioxide (124-38-9,18923-20-1) → 4-bromo-2,5-difluorobenzoic acid (28314-82-1)

Guidance literature:

1,4-dibromo-2,5-difluorobenzene; With n-butyllithium; In hexanes; diethyl ether; at -78 ℃; for 2.5h;

carbon dioxide; In hexanes; diethyl ether; at -78 - 20 ℃; for 0.666667h;

With hydrogenchloride; In hexanes; diethyl ether; water;

upstream raw materials:

carbon dioxide

1,4-dibromo-2,5-difluorobenzene

tert-butyl 4-bromo-2,5-difluorobenzoate

Downstream raw materials:

4-bromo-2,5-difluorobenzoic acid chloride

ethyl 3-(4-bromo-2,5-difluorophenyl)-3-oxopropanoate

(Z)-2-(4-Bromo-2,5-difluoro-benzoyl)-3-dimethylamino-acrylic acid ethyl ester

(Z)-2-(4-Bromo-2,5-difluoro-benzoyl)-3-cyclopropylamino-acrylic acid ethyl ester