4-Bromo-2,6-difluorobenzoic Acid

Base Information

• Chemical Name: 4-Bromo-2,6-difluorobenzoic Acid
• CAS No.: 183065-68-1
• Molecular Formula: C7H3BrF2O2
• Molecular Weight: 237
• Hs Code.: 29163100
• European Community (EC) Number: 457-940-3,605-988-2
• DSSTox Substance ID: DTXSID80378350
• Nikkaji Number: J766.769H
• Wikidata: Q72454339
• Mol file: 183065-68-1.mol

Synonyms:4-Bromo-2,6-difluorobenzoic Acid;183065-68-1;BENZOIC ACID, 4-BROMO-2,6-DIFLUORO-;2,6-Difluoro-4-bromobenzoic acid;MFCD03094085;4-bromo-2,6-difluoro-benzoic Acid;SCHEMBL516974;DTXSID80378350;IRHPJGPQWZEZRX-UHFFFAOYSA-N;AKOS005063384;AC-1684;CS-W009173;4-Bromo-2,6-difluorobenzoic acid, 97%;AS-17828;SY014292;A4048;AM20030210;B3447;FT-0601418;4-Bromo-2,6-difluoro-benzene carboxylic acid;EN300-99516;EC 457-940-3;J-514612;Z1269138265

Chemical Property of 4-Bromo-2,6-difluorobenzoic Acid

Chemical Property:

• Appearance/Colour: Off-white crystal
• Vapor Pressure: 0-1.1Pa at 25-78℃
• Melting Point: 201-203 °C
• Boiling Point: 271.686 °C at 760 mmHg
• PKA: 2.11±0.10(Predicted)
• Flash Point: 118.112 °C
• PSA: 37.30000
• Density: 1.873 g/cm³
• LogP: 2.42550
• Storage Temp.: Room temperature.
• Solubility.: soluble in Methanol
• 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: 176

Purity/Quality:

>98% ^*data from raw suppliers

4-Bromo-2,6-difluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36/37/38
• Safety Statements: 26-37

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Bromo-2,6-difluorobenzoic Acid

There total 9 articles about 4-Bromo-2,6-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: 96.0%

carbon dioxide (124-38-9,18923-20-1) + 3,5-difluorobromobenzene (461-96-1) → 4-bromo-2,6-difluorobenzoic acid (183065-68-1)

Guidance literature:

With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 2h;

DOI:10.1002/ejoc.200300354

Reference yield: 83.0%

4-bromo-2,6-difluorobenzaldehyde (537013-51-7) → 4-bromo-2,6-difluorobenzoic acid (183065-68-1)

Guidance literature:

With Oxone; In N,N-dimethyl-formamide; at 20 ℃; for 12h;

Reference yield: 66.66%

3,5-difluorobromobenzene (461-96-1) → 4-bromo-2,6-difluorobenzoic acid (183065-68-1)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at 20 ℃; for 1.5h;

upstream raw materials:

carbon dioxide

3,5-difluorobromobenzene

1-triethylsilyl-2,6-difluorobenzene

(3-bromo-2,6-difluorophenyl)triethylsilane

Downstream raw materials:

C₁₃H₁₅BF₂O₄

4-bromo-2,6-difluorobenzoic acid methyl ester

C₁₁H₁₂BF₂NO₃

methyl 4-bromo-2-fluoro-6-nitromethylbenzoate

Refernces

• 1、 -. "BIARYL DERIVATIVE AS GPR120 AGONIST". Paragraph 0181. . Retrieved 2017/11/17.
• 2、 -. "NOVEL 3,5-DISUBSTITUTED-3H-IMIDAZO[4,5-B]PYRIDINE AND 3,5- DISUBSTITUTED -3H-[1,2,3]TRIAZOLO[4,5-B] PYRIDINE COMPOUNDS AS MODULATORS OF C-MET PROTEIN, ETC". Paragraph 0570. . Retrieved 2015/03/04.