2,5-Difluorobenzoic acid

Base Information

• Chemical Name: 2,5-Difluorobenzoic acid
• CAS No.: 2991-28-8
• Molecular Formula: C7H4F2O2
• Molecular Weight: 158.104
• Hs Code.: 29163990
• European Community (EC) Number: 221-060-6
• NSC Number: 190310
• UNII: GF8ZKM9RKS
• DSSTox Substance ID: DTXSID30184024
• Nikkaji Number: J205.283K
• Wikidata: Q72462518
• Mol file: 2991-28-8.mol

Synonyms:2,5-Difluorobenzoic acid;2991-28-8;Benzoic acid, 2,5-difluoro-;2,5-difluoro-benzoic acid;MFCD00002410;EINECS 221-060-6;NSC-190310;NSC190310;GF8ZKM9RKS;SCHEMBL115334;LBQMIAVIGLLBGW-UHFFFAOYSA-;DTXSID30184024;2,5-Difluorobenzoic acid, 98%;BCP24598;STK802570;AKOS000122998;AC-3949;BS-3868;CS-W020593;NSC 190310;SY009582;A5533;AM20040130;D1699;FT-0610351;EN300-18709;W-106966;Z89265799

Chemical Property of 2,5-Difluorobenzoic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.016mmHg at 25°C
• Melting Point: 132-134 °C(lit.)
• Boiling Point: 244.7 °C at 760 mmHg
• PKA: 2.93±0.10(Predicted)
• Flash Point: 101.8 °C
• PSA: 37.30000
• Density: 1.432 g/cm³
• LogP: 1.66300
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: acetone: soluble25mg/mL, clear, faintly yellow
• Water Solubility.: Insoluble in water.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.01793569
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

2,5-Difluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=C(C=C1F)C(=O)O)F
• Uses: 2,5-Difluorobenzoic acid is used in the preparation of hydrazone derivatives, which acts as a potential antibacterial agent.

Technology Process of 2,5-Difluorobenzoic acid

There total 11 articles about 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:

2,3,6-trifluorobenzoic acid (2358-29-4) → 3-fluorobenzoic acid (455-38-9) + benzoic acid (65-85-0,8013-63-6) + 2,5-difluorobenzoic acid (2991-28-8,255875-51-5)

Guidance literature:

With ammonia; sodium; at -45 ℃; for 0.25h; Title compound not separated from byproducts;

DOI:10.1021/jp993361d

Reference yield:

C7H3F2O2(1-)*C25H30N3(1+) → crystal violet carbinol base (467-63-0) + 2,5-difluorobenzoic acid (2991-28-8,255875-51-5)

Guidance literature:

With water; In chlorobenzene; at 28 ℃; Further Variations:; Temperatures; Equilibrium constant;

Reference yield:

2,5-difluoro-α,α-dichloroacetophenone + sodium disulfite → 2,5-difluorobenzoic acid (2991-28-8,255875-51-5)

Guidance literature:

With hydrogenchloride; In sodium hypobromide; water;

upstream raw materials:

2-bromo-1,4-difluorobenzene

carbon dioxide

para-difluorobenzene

2,3,6-trifluorobenzoic acid

Downstream raw materials:

2-(2,5-difluoro-phenyl)-oxazolo[4,5-b]pyridine

2,5-difluorobenzoyl chloride

5-chloro-6-(2,5-difluoro-benzoyl)-3H-benzooxazol-2-one

3-fluorobenzoic acid

Refernces

• 1、 Konovalov, Valery V.,Laev, Sergey S.,Beregovaya, Irina V.,Shchegoleva, Lyudmila N.,Shteingarts, Vitalij D.,Tsvetkov, Yuri D.,Bilkis, Itzhak. "Fragmentation of radical anions of polyfluorinated benzoates". . p. 352 - 361. Retrieved 2007/10/03.
• 2、 Bridges, Alexander J.,Patt, William C.,Stickney, Thomas M.. "A Dramatic Solvent Effect during Aromatic Halogen-Metal Exchanges. Different Products from Lithiation of Polyfluorobromobenzenes in Ether and THF". . p. 773 - 775. Retrieved 2007/10/02.