2-Bromo-5-fluorobenzoic acid

Base Information

• Chemical Name: 2-Bromo-5-fluorobenzoic acid
• CAS No.: 394-28-5
• Molecular Formula: C7H4BrFO2
• Molecular Weight: 219.01
• Hs Code.: 29163990
• DSSTox Substance ID: DTXSID90380803
• Nikkaji Number: J2.555.091I
• Wikidata: Q72455845
• Mol file: 394-28-5.mol

Synonyms:2-Bromo-5-fluorobenzoic acid;394-28-5;Benzoic acid, 2-bromo-5-fluoro-;2-bromo-5-fluoro-benzoic Acid;2-Bromo-5-fluorobenzoicacid;MFCD00142874;5-fluoro-2-bromobenzoic acid;SCHEMBL221445;DTXSID90380803;OQBMJMJZMDBQSM-UHFFFAOYSA-N;BCP14905;CK2228;2-Bromo-5-fluorobenzoic acid, 96%;AKOS001281793;AB03824;AC-2540;AM61528;CS-W014777;GS-3044;SY001902;A6597;B2722;FT-0600969;EN300-14288;AS-710/43364253;W-202624;Z104510142

Chemical Property of 2-Bromo-5-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.000915mmHg at 25°C
• Melting Point: 154-157 °C(lit.)
• Boiling Point: 291.1 °C at 760 mmHg
• PKA: 2.51±0.10(Predicted)
• Flash Point: 129.8 °C
• PSA: 37.30000
• Density: 1.789 g/cm³
• LogP: 2.28640
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• 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

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Bromo-5-fluorobenzoic acid

There total 7 articles about 2-Bromo-5-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: 97.0%

2-bromo-5-fluorobenzaldehyde (94569-84-3) → 2-Bromo-5-fluorobenzoic acid (394-28-5)

Guidance literature:

With copper acetylacetonate; oxygen; sodium hydroxide; 1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene; In water; at 50 ℃; for 12h; under 760.051 Torr; Sealed tube;

DOI:10.1002/anie.201604847

Reference yield: 73.0%

2-amino-5-fluorobenzoic acid (446-08-2) → 2-Bromo-5-fluorobenzoic acid (394-28-5)

Guidance literature:

With hydrogen bromide; copper(I) bromide; sodium nitrite; In water; at 0 - 100 ℃; for 1h;

Reference yield: 70.0%

2-Bromo-5-fluorotoluene (452-63-1) → 2-Bromo-5-fluorobenzoic acid (394-28-5)

Guidance literature:

With potassium permanganate; In water; Heating;

DOI:10.1021/jo00237a023

upstream raw materials:

2-Bromo-5-fluorotoluene

carbon dioxide

1-Bromo-4-fluorobenzene

m-Fluorotoluene

Downstream raw materials:

2-(4-Chlorphenylthio)-5-fluorbenzoesaeure

methyl 2-bromo-5-fluorobenzoate

1'-benzyl-5-fluoro-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one

5-fluoro-2-((4-fluorophenyl)amino)benzoic acid

Refernces

• 1、 Liu, Mingxin,Li, Chao-Jun. "Catalytic Fehling's Reaction: An Efficient Aerobic Oxidation of Aldehyde Catalyzed by Copper in Water". supporting information. p. 10806 - 10810. Retrieved 2016/09/03.
• 2、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.