2-Bromo-4-fluoro-5-nitrobenzoic acid

Base Information

• Chemical Name: 2-Bromo-4-fluoro-5-nitrobenzoic acid
• CAS No.: 1036389-83-9
• Molecular Formula: C7H3BrFNO4
• Molecular Weight: 264.008
• European Community (EC) Number: 826-297-4
• DSSTox Substance ID: DTXSID301290689
• Mol file: 1036389-83-9.mol

Synonyms:2-bromo-4-fluoro-5-nitrobenzoic acid;1036389-83-9;MFCD11847619;SCHEMBL8163976;DTXSID301290689;2-bromo-4-fluoro-5-nitrobenzoicacid;AKOS009486628;CS-W006521;DS-8506;SY115632;DB-164031;EN300-64501;A896394;Z424800606

Chemical Property of 2-Bromo-4-fluoro-5-nitrobenzoic acid

Chemical Property:

• Boiling Point: 379.8±42.0 °C(Predicted)
• PKA: 2.25±0.12(Predicted)
• PSA: 83.12000
• Density: 1.967±0.06 g/cm3(Predicted)
• LogP: 2.71780
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 262.92295
• Heavy Atom Count: 14
• Complexity: 257

Purity/Quality:

98% ^*data from raw suppliers

2-Bromo-4-fluoro-5-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])F)Br)C(=O)O
• Uses: 2-Bromo-4-fluoro-5-nitrobenzoic Acid, is a halogenated derivative of benzoic acid. It can be used for the synthesis of various pharmaceutical compounds, such as amino acid derivatives acting as anticoagulants.

Technology Process of 2-Bromo-4-fluoro-5-nitrobenzoic acid

There total 2 articles about 2-Bromo-4-fluoro-5-nitrobenzoic 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: 98.0%

2-bromo-4-fluorobenzoic acid (1006-41-3) → 2-bromo-4-fluoro-5-nitrobenzoic acid (1036389-83-9)

Guidance literature:

With sulfuric acid; potassium nitrate; at 0 ℃; for 1.66667h;

Reference yield:

2-bromo-4-fluorobenzoic acid (1006-41-3) → 2-bromo-4-fluoro-6-nitrobenzoic acid + 2-bromo-4-fluoro-5-nitrobenzoic acid (1036389-83-9)

Guidance literature:

With sulfuric acid; potassium nitrate; at 0 - 20 ℃; for 3.16667h;

Reference yield: 99.0%

methanol (67-56-1) + 2-bromo-4-fluoro-5-nitrobenzoic acid (1036389-83-9) → 2-bromo-4-fluoro-5-nitrobenzoic acid methyl ester (85953-31-7)

Guidance literature:

With thionyl chloride; at 60 ℃; for 18h;

upstream raw materials:

2-bromo-4-fluorobenzoic acid

Downstream raw materials:

2-bromo-4-fluoro-5-nitrobenzoic acid methyl ester

5-amino-2-cyano-4-fluorobenzoate methyl ester

6-amino-5-fluoro-isoindolin-1-one

C₁₈H₁₇FN₂O₅