3,4-Difluoro-5-hydroxybenzoic acid

Base Information

• Chemical Name: 3,4-Difluoro-5-hydroxybenzoic acid
• CAS No.: 749230-45-3
• Molecular Formula: C₇H₄F₂O₃
• Molecular Weight: 174.104
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID80477670
• Nikkaji Number: J2.073.328D
• Mol file: 749230-45-3.mol

Synonyms:3,4-Difluoro-5-hydroxybenzoic acid;749230-45-3;4,5-Difluoro-3-hydroxybenzoic acid;3-HYDROXY-4,5-DIFLUOROBENZOIC ACID;3,4-Difluoro-5-hydroxybenzoicacid;SCHEMBL26690845;DTXSID80477670;MFCD04972452;AKOS006292683;AB21040;DS-4257;SY344827;CS-0455475;E84713;A865774

Chemical Property of 3,4-Difluoro-5-hydroxybenzoic acid

Chemical Property:

• PSA: 57.53000
• LogP: 1.36860
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 174.01285031
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

3,4-Difluoro-5-hydroxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1O)F)F)C(=O)O

Technology Process of 3,4-Difluoro-5-hydroxybenzoic acid

There total 5 articles about 3,4-Difluoro-5-hydroxybenzoic 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: 98.0%

2-chloro-3,4-difluoro-5-hydroxybenzoic acid (749230-44-2) → 3,4-difluoro-5-hydroxybenzoic acid (749230-45-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; at 25 ℃; for 20h;

DOI:10.1055/s-2004-829110

Reference yield:

2,3-difluorophenol (6418-38-8) → 3,4-difluoro-5-hydroxybenzoic acid (749230-45-3)

Guidance literature:

Multi-step reaction with 5 steps

1.1: 94 percent / imidazole / dimethylformamide / 20 h / 25 °C

2.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C

2.2: 77 percent / 1,1,2-trichloro-1,2,2-trifluoroethane / tetrahydrofuran; hexane

3.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C

3.2: tetrahydrofuran; hexane

4.1: 4.26 g / tetrabutylammonium fluoride trihydrate / tetrahydrofuran / 25 °C

5.1: 98 percent / H₂ / Pd/C / methanol / 20 h / 25 °C

With 2,2,6,6-tetramethyl-piperidine; 1H-imidazole; n-butyllithium; tetrabutyl ammonium fluoride; hydrogen; palladium on activated charcoal; In tetrahydrofuran; methanol; hexane; N,N-dimethyl-formamide;

DOI:10.1055/s-2004-829110

Reference yield:

(2,3-difluorophenoxy)triisopropylsilane (749230-30-6) → 3,4-difluoro-5-hydroxybenzoic acid (749230-45-3)

Guidance literature:

Multi-step reaction with 4 steps

1.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C

1.2: 77 percent / 1,1,2-trichloro-1,2,2-trifluoroethane / tetrahydrofuran; hexane

2.1: BuLi; 2,2,6,6-teramethylpiperidine / tetrahydrofuran; hexane / 2 h / -75 °C

2.2: tetrahydrofuran; hexane

3.1: 4.26 g / tetrabutylammonium fluoride trihydrate / tetrahydrofuran / 25 °C

4.1: 98 percent / H₂ / Pd/C / methanol / 20 h / 25 °C

With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; tetrabutyl ammonium fluoride; hydrogen; palladium on activated charcoal; In tetrahydrofuran; methanol; hexane;

DOI:10.1055/s-2004-829110

upstream raw materials:

2-chloro-3,4-difluoro-5-hydroxybenzoic acid

2,3-difluorophenol

(2,3-difluorophenoxy)triisopropylsilane

(4-chloro-2,3-difluorophenoxy)triisopropylsilane

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