5-Bromo-2-fluorobenzoic acid

Base Information

• Chemical Name: 5-Bromo-2-fluorobenzoic acid
• CAS No.: 146328-85-0
• Molecular Formula: C7H4BrFO2
• Molecular Weight: 219.01
• Hs Code.: 29163990
• European Community (EC) Number: 604-519-9,630-182-2
• DSSTox Substance ID: DTXSID20371269
• Nikkaji Number: J766.764G
• Wikidata: Q72455839
• Mol file: 146328-85-0.mol

Synonyms:5-Bromo-2-fluorobenzoic acid;146328-85-0;5-bromo-2-fluoro-benzoic Acid;2-fluoro-5-bromobenzoic acid;Benzoic acid, 5-bromo-2-fluoro-;MFCD00143423;3-bromo-6-fluorobenzoic acid;SCHEMBL2554;5-Bromo-2-Fluoro Benzoic Acid;DTXSID20371269;PEXAZYDITWXYNJ-UHFFFAOYSA-N;5-Bromo-2-fluorobenzoic acid, 97%;AKOS001309986;AB03871;AC-3912;CS-W008695;PS-7897;SB33710;SY010172;AM20061079;B2974;FT-0643391;EN300-15128;J-008209;Z104510340

Chemical Property of 5-Bromo-2-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0.000644mmHg at 25°C
• Melting Point: 141-145 °C(lit.)
• Boiling Point: 296.5 °C at 760 mmHg
• PKA: 2.88±0.10(Predicted)
• Flash Point: 133.1 °C
• PSA: 37.30000
• Density: 1.789 g/cm³
• LogP: 2.28640
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.93787
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

5-Bromo-2-fluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)C(=O)O)F
• Uses: 5-Bromo-2-fluorobenzoic acid is used as a pharmaceutical and organic intermediate.

Technology Process of 5-Bromo-2-fluorobenzoic acid

There total 6 articles about 5-Bromo-2-fluorobenzoic 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: 88.0%

o-fluoro-benzoic acid (445-29-4) → 5-bromo-2-fluoro-benzoic acid (146328-85-0)

Guidance literature:

With sodium bromate; sulfuric acid; In water; at 90 ℃; for 1h;

DOI:10.1016/j.jorganchem.2008.06.031

Reference yield: 86.0%

carbon dioxide (124-38-9,18923-20-1) + 1-Bromo-4-fluorobenzene (460-00-4) → 5-bromo-2-fluoro-benzoic acid (146328-85-0)

Guidance literature:

1-Bromo-4-fluorobenzene; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 1h;

carbon dioxide; at 20 ℃;

DOI:10.1016/j.bmc.2008.10.021

Reference yield: 77.0%

5-bromo-2-fluorobenzaldehyde (93777-26-5) → 5-bromo-2-fluoro-benzoic acid (146328-85-0)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; In water; at 20 ℃; for 2h;

DOI:10.1016/j.bmc.2006.06.047

upstream raw materials:

carbon dioxide

1-Bromo-4-fluorobenzene

5-bromo-2-fluorobenzaldehyde

o-fluoro-benzoic acid

Downstream raw materials:

N-[(RS)-1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-3-phenyl-acrylamide

(2RS)-bromo-N-[(RS)-1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-3-phenyl-propionamide

(R)-(+)-N-[1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-2-chloro-acetamide

(S)-(-)-N-[1-(5-bromo-2-fluoro-phenyl)-2-hydroxy-1-methyl-ethyl]-2-chloro-acetamide

Refernces

• 1、 -. "Preparation method of 2,5-dihalo-benzoic acid". Paragraph 0035-0037. . Retrieved 2018/05/16.
• 2、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.