4-Bromo-2,3,5,6-tetrafluorobenzoic acid

Base Information

• Chemical Name: 4-Bromo-2,3,5,6-tetrafluorobenzoic acid
• CAS No.: 4707-24-8
• Molecular Formula: C7HBrF4O2
• Molecular Weight: 272.981
• Hs Code.: 29163990
• European Community (EC) Number: 625-978-1
• NSC Number: 170060
• DSSTox Substance ID: DTXSID80305262
• Nikkaji Number: J2.693.503B
• Wikidata: Q82051839
• Mol file: 4707-24-8.mol

Synonyms:4-Bromo-2,3,5,6-tetrafluorobenzoic acid;4707-24-8;4-bromo-2,3,5,6-tetrafluoro-benzoic acid;MFCD00075244;C7HBrF4O2;NSC170060;Perfluoro-4-bromobenzoic acid;SCHEMBL505527;DTXSID80305262;MTZLICDXLGQWJV-UHFFFAOYSA-N;BBL103966;STL557776;AKOS005255079;NSC-170060;4-bromotetrafluorobenzene carboxylic acid;AS-33116;CS-0141279;FT-0617731;EN300-171554;4-Bromo-2,3,5,6-tetrafluorobenzoic acid, 98%;A827145;J-514600

Chemical Property of 4-Bromo-2,3,5,6-tetrafluorobenzoic acid

Chemical Property:

• Melting Point: 142-145 °C(lit.)
• Refractive Index: 1.519
• Boiling Point: 260.9 °C at 760 mmHg
• PKA: 1.43±0.10(Predicted)
• Flash Point: 111.6 °C
• PSA: 37.30000
• Density: 2.022 g/cm³
• LogP: 2.70370
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 271.90960
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-2,3,5,6-tetrafluorobenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1(=C(C(=C(C(=C1F)F)Br)F)F)C(=O)O
• Uses: 4-Bromo-2,3,5,6-tetrafluorobenzoic acid is used as a pharmaceutical intermediate.

Technology Process of 4-Bromo-2,3,5,6-tetrafluorobenzoic acid

There total 3 articles about 4-Bromo-2,3,5,6-tetrafluorobenzoic 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: 86.0%

1,4-dibromotetrafluorobenzene (344-03-6) + carbon dioxide (124-38-9,18923-20-1) → 4-bromotetrafluorobenzenecarboxylic acid (4707-24-8)

Guidance literature:

1,4-dibromotetrafluorobenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; Inert atmosphere;

carbon dioxide; at -78 - 0 ℃;

DOI:10.1039/c1cc10436e

Reference yield:

4-amino-2,3,5,6-tetrafluorobenzoic acid (944-43-4) + copper(II)bromide (7789-45-9) → 4-bromotetrafluorobenzenecarboxylic acid (4707-24-8)

Guidance literature:

With tert.-butylnitrite; nitrogen; In acetonitrile;

Reference yield:

→ 4-bromotetrafluorobenzenecarboxylic acid (4707-24-8)

Guidance literature:

4-Brom-2,3,5,6-tetrafluor-1-trifluormethyl-benzol;

upstream raw materials:

4-amino-2,3,5,6-tetrafluorobenzoic acid

copper(II)bromide

1,4-dibromotetrafluorobenzene

carbon dioxide

Downstream raw materials:

1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(2,6-dimethyl-4-pyridinyl)-4-oxo-3-quinolinecarboxylic acid

3-(4-Bromo-2,3,5,6-tetrafluoro-phenyl)-3-oxo-propionic acid ethyl ester

(Z)-2-(4-Bromo-2,3,5,6-tetrafluoro-benzoyl)-3-dimethylamino-acrylic acid ethyl ester

(Z)-2-(4-Bromo-2,3,5,6-tetrafluoro-benzoyl)-3-cyclopropylamino-acrylic acid ethyl ester

Refernces

• 1、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.
• 2、 -. "Pesticidal compounds". . . Retrieved 2008/06/13.