2-Bromo-3,6-difluorobenzoic acid

Base Information

• Chemical Name: 2-Bromo-3,6-difluorobenzoic acid
• CAS No.: 124244-65-1
• Molecular Formula: C7H3BrF2O2
• Molecular Weight: 236.998306
• Hs Code.: 2916399090
• European Community (EC) Number: 810-875-8
• Nikkaji Number: J690.952C
• Mol file: 124244-65-1.mol

Synonyms:2-Bromo-3,6-difluorobenzoic acid;124244-65-1;2-Bromo-3,6-difluoro-benzoic acid;SCHEMBL17007116;2-Bromo-3,6-fluorobenzoic acid;2-Bromo-3,6-difluorobenzoicacid;ZLBFRHCWALNQIJ-UHFFFAOYSA-N;ZEA24465;MFCD11849930;AKOS022177187;JS-5122;CS-0195391;A20178;EN300-761402;Z1269111638

Chemical Property of 2-Bromo-3,6-difluorobenzoic acid

Chemical Property:

• Melting Point: 111-113 °C(Solv: heptane (142-82-5))
• Boiling Point: 281.8±40.0 °C(Predicted)
• PKA: 1.58±0.10(Predicted)
• PSA: 37.30000
• Density: 1.872±0.06 g/cm3(Predicted)
• LogP: 2.42550
• 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: 188

Purity/Quality:

97% ^*data from raw suppliers

2-Bromo-3,6-difluorobenzoicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Bromo-3,6-difluorobenzoic acid

There total 1 articles about 2-Bromo-3,6-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:

2-bromo-1,4-difluorobenzene (399-94-0) + carbon dioxide (124-38-9,18923-20-1) → 2-bromo-3,6-difluorobenzoic acid (124244-65-1)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1) hexane, THF, 2 min, -78 deg C_. 2) ether;

DOI:10.1021/jo00289a069

Reference yield:

2-bromo-3,6-difluorobenzoic acid (124244-65-1) + 1 ,2,3-Triazole (288-36-8,288-35-7) → 3,6-difluoro-2-(2H-1,2,3-triazol-2-yl)benzoic acid

Guidance literature:

With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; copper(l) iodide; caesium carbonate; In 1,4-dioxane; at 120 ℃; for 0.5h;

Reference yield:

2-bromo-3,6-difluorobenzoic acid (124244-65-1) → C10H8F2O3

Guidance literature:

Multi-step reaction with 3 steps

1.1: lithium hydroxide / tetrahydrofuran

1.2: Heating

2.1: bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane / Sealed tube; Inert atmosphere; Microwave irradiation; Heating

3.1: hydrogenchloride; water / 1,4-dioxane

With hydrogenchloride; bis-triphenylphosphine-palladium(II) chloride; water; lithium hydroxide; In tetrahydrofuran; 1,4-dioxane; 2.1: Stille coupling;

DOI:10.1021/jm200808v

upstream raw materials:

2-bromo-1,4-difluorobenzene

carbon dioxide

Downstream raw materials:

C₈H₅BrF₂O₂