3-Bromo-2,4-difluorobenzoic acid

Base Information

• Chemical Name: 3-Bromo-2,4-difluorobenzoic acid
• CAS No.: 651026-98-1
• Molecular Formula: C7H3BrF2O2
• Molecular Weight: 236.99800
• Hs Code.: 2916399090
• European Community (EC) Number: 810-407-2
• DSSTox Substance ID: DTXSID50456972
• Wikidata: Q82279625
• Mol file: 651026-98-1.mol

Synonyms:3-BROMO-2,4-DIFLUOROBENZOIC ACID;651026-98-1;3-bromo-2,4-difluoro-benzoic Acid;SCHEMBL318609;3-Bromo-2,4-difluorobenzoicacid;DTXSID50456972;LPHSBCGWEINIHT-UHFFFAOYSA-N;MFCD09261257;AKOS023125777;CS-0037194;EN300-121462

Chemical Property of 3-Bromo-2,4-difluorobenzoic acid

Chemical Property:

• PSA: 37.30000
• 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:

99% ^*data from raw suppliers

3-Bromo-2,4-difluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1C(=O)O)F)Br)F

Technology Process of 3-Bromo-2,4-difluorobenzoic acid

There total 4 articles about 3-Bromo-2,4-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: 85.5%

1-bromo-2,6-difluorobenzene (64248-56-2) + carbon dioxide (124-38-9,18923-20-1) → 3-bromo-2,4-difluorobenzoic acid (651026-98-1)

Guidance literature:

1-bromo-2,6-difluorobenzene; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

Reference yield: 84.0%

2,4-difluoro-3-(triethylsilyl)benzoic acid (651027-06-4) → 3-bromo-2,4-difluorobenzoic acid (651026-98-1)

Guidance literature:

With bromine; In tetrachloromethane; for 12h; Heating;

DOI:10.1002/ejoc.200300354

Reference yield:

1-triethylsilyl-2,6-difluorobenzene (651027-02-0) → 3-bromo-2,4-difluorobenzoic acid (651026-98-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / sec-butyllithium / cyclohexane; tetrahydrofuran / 0.75 h

2: 84 percent / bromine / CCl₄ / 12 h / Heating

With bromine; sec.-butyllithium; In tetrahydrofuran; tetrachloromethane; cyclohexane;

DOI:10.1002/ejoc.200300354

upstream raw materials:

2,4-difluoro-3-(triethylsilyl)benzoic acid

1,3-Difluorobenzene

1-triethylsilyl-2,6-difluorobenzene

1-bromo-2,6-difluorobenzene

Refernces

• 1、 Schlosser, Manfred,Heiss, Christophe. "Exploring Structural Opportunities: The Regioflexible Substitution of 1,3-Difluorobenzene". . p. 4618 - 4624. Retrieved 2007/10/03.