2-Bromo-5-fluoroterephthalic acid

Base Information

• Chemical Name: 2-Bromo-5-fluoroterephthalic acid
• CAS No.: 1245807-64-0
• Molecular Formula: C₈H₄BrFO₄
• Molecular Weight: 263.02
• DSSTox Substance ID: DTXSID90592429
• Wikidata: Q72455789
• Mol file: 1245807-64-0.mol

Synonyms:2-Bromo-5-fluoroterephthalic acid;1245807-64-0;1,4-Benzenedicarboxylic acid, 2-bromo-5-fluoro-;2-Bromo-5-fluorobenzene-1,4-dicarboxylic acid;2-Bromo-5-fluoroterephthalicacid;2-bromo-5-fluoro-terephthalic acid;2-Bromo-5-fluoro-1,4-benzenedicarboxylic acid;SCHEMBL6860298;DTXSID90592429;AMY28386;AKOS015890382;AS-67231;DB-364835;CS-0007664;C13873

Chemical Property of 2-Bromo-5-fluoroterephthalic acid

Chemical Property:

• Boiling Point: 405.6±45.0 °C(Predicted)
• PKA: 2.10±0.10(Predicted)
• PSA: 74.60000
• Density: 1.949±0.06 g/cm3 (20 oC 760 Torr)
• LogP: 1.98460
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 261.92770
• Heavy Atom Count: 14
• Complexity: 258

Purity/Quality:

99%, ^*data from raw suppliers

2-Bromo-5-fluoroterephthalic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Bromo-5-fluoroterephthalic acid

There total 2 articles about 2-Bromo-5-fluoroterephthalic 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:

2,5-dichlorobenzonitrile (21663-61-6) → 2-bromo-5-fluoro-terephthalic acid (1245807-64-0)

Guidance literature:

Multi-step reaction with 4 steps

1.1: fluoride ion / sulfolane / 6 h / 170 - 210 °C

2.1: ammonia / sulfolane / 2 h / 120 °C

2.2: 30 °C

3.1: copper; hydrogen bromide / water / 2 h / 110 - 150 °C

4.1: sulfuric acid; water / 8 h / 110 °C

With sulfuric acid; ammonia; water; hydrogen bromide; copper; In sulfolane; water;

Reference yield:

2,5-difluorobenzonitrile (64248-64-2) → 2-bromo-5-fluoro-terephthalic acid (1245807-64-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: ammonia / sulfolane / 2 h / 120 °C

1.2: 30 °C

2.1: copper; hydrogen bromide / water / 2 h / 110 - 150 °C

3.1: sulfuric acid; water / 8 h / 110 °C

With sulfuric acid; ammonia; water; hydrogen bromide; copper; In sulfolane; water;

upstream raw materials:

2,5-dichlorobenzonitrile

2,5-difluorobenzonitrile

Refernces