4-Bromo-2-chloro-6-fluorobenzoic acid

Base Information

• Chemical Name: 4-Bromo-2-chloro-6-fluorobenzoic acid
• CAS No.: 1321613-01-7
• Molecular Formula: C7H3BrClFO2
• Molecular Weight: 253.455
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40693218
• Wikidata: Q82622246
• Mol file: 1321613-01-7.mol

Synonyms:4-Bromo-2-chloro-6-fluorobenzoic acid;1321613-01-7;4-BROMO-2-FLUORO-6-CHLOROBENZOIC ACID;MFCD18917163;CL8915;SCHEMBL516744;DTXSID40693218;WCC61301;4-Bromo-2-chloro-6-fluorobenzoicacid;AKOS026670916;DS-10028;SY118630;Benzoic acid, 4-bromo-2-chloro-6-fluoro-;EN300-259932

Chemical Property of 4-Bromo-2-chloro-6-fluorobenzoic acid

Chemical Property:

• Boiling Point: 303.0±42.0 °C(Predicted)
• PKA: 1.75±0.25(Predicted)
• PSA: 37.30000
• Density: 1.887±0.06 g/cm3(Predicted)
• LogP: 2.93980
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.89890
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

98% ^*data from raw suppliers

4-Bromo-2-Chloro-6-FluorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Bromo-2-chloro-6-fluorobenzoic acid

There total 1 articles about 4-Bromo-2-chloro-6-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:

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-3-chloro-5-fluorobenzene (33863-76-2) → 4-bromo-2-chloro-6-fluorobenzoic acid (1321613-01-7)

Guidance literature:

carbon dioxide; 1-bromo-3-chloro-5-fluorobenzene; With n-butyllithium; N-ethyl-N,N-diisopropylamine; lithium diisopropyl amide; In tetrahydrofuran; at -78 - 0 ℃; for 2h;

With hydrogenchloride; In tetrahydrofuran; at 0 ℃;

Reference yield: 100.0%

ethanol (64-17-5) + 4-bromo-2-chloro-6-fluorobenzoic acid (1321613-01-7) → 4-bromo-2-chloro-6-ethoxybenzoic acid

Guidance literature:

4-bromo-2-chloro-6-fluorobenzoic acid; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; Inert atmosphere;

ethanol; In N,N-dimethyl-formamide; mineral oil; at 100 ℃; for 1h; Inert atmosphere;

Reference yield: 100.0%

4-bromo-2-chloro-6-fluorobenzoic acid (1321613-01-7) + butan-1-ol (71-36-3) → 4-bromo-2-butoxy-6-chlorobenzoic acid

Guidance literature:

4-bromo-2-chloro-6-fluorobenzoic acid; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; Inert atmosphere;

butan-1-ol; In N,N-dimethyl-formamide; at 0 - 90 ℃; for 1h; Inert atmosphere;

upstream raw materials:

carbon dioxide

1-bromo-3-chloro-5-fluorobenzene

Downstream raw materials:

2,6-dichlorobenzoic acid methyl ester

methyl 4-bromo-2-chloro-6-fluorobenzoate

methyl 2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Refernces