3-Bromo-2-fluoro-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Bromo-2-fluoro-5-methylbenzoic acid
• CAS No.: 72518-16-2
• Molecular Formula: C₈H₆BrFO₂
• Molecular Weight: 233.037
• Hs Code.: 2916399090
• European Community (EC) Number: 857-410-5
• Mol file: 72518-16-2.mol

Synonyms:3-bromo-2-fluoro-5-methylbenzoic acid;72518-16-2;MFCD00506954;3-bromo-2-fluoro-5-methyl-benzoic acid;SCHEMBL1494482;JFAQBRSYTNDGBL-UHFFFAOYSA-N;XCA51816;3-bromo-2-fluoro-5-methylbenzoicacid;AKOS022658436;AS-43085;SY218899;CS-0153368;EN300-315984;A929638;Z1269236408

Chemical Property of 3-Bromo-2-fluoro-5-methylbenzoic acid

Chemical Property:

• Melting Point: 176-177 °C(Solv: benzene (71-43-2); hexane (110-54-3))
• Boiling Point: 311.5±42.0 °C(Predicted)
• PKA: 2.95±0.10(Predicted)
• Density: 1.680±0.06 g/cm3(Predicted)
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.95352
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

3-Bromo-2-fluoro-5-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)Br)F)C(=O)O

Technology Process of 3-Bromo-2-fluoro-5-methylbenzoic acid

There total 4 articles about 3-Bromo-2-fluoro-5-methylbenzoic 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: 100.0%

3-bromo-4-fluorotoluene (452-62-0) + carbon dioxide (124-38-9,18923-20-1) → 3-bromo-2-fluoro-5-methyl-benzoic acid (72518-16-2)

Guidance literature:

3-bromo-4-fluorotoluene; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; hexane; at -78 ℃; for 3h;

Reference yield:

3-bromo-4-fluorotoluene (452-62-0) → 3-bromo-2-fluoro-5-methyl-benzoic acid (72518-16-2)

Guidance literature:

With n-butyllithium; carbon dioxide; diisopropylamine; In tetrahydrofuran;

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 1,3-dibromo-2-fluoro-5-methylbenzene (444-13-3) → 3-bromo-2-fluoro-5-methyl-benzoic acid (72518-16-2)

Guidance literature:

Multistep reaction; (i) nBuLi, (ii) /BRN= 1900390/;

DOI:10.1007/BF00952477

upstream raw materials:

carbon dioxide

1,3-dibromo-2-fluoro-5-methylbenzene

3-bromo-4-fluorotoluene

Downstream raw materials:

(3-bromo-2-fluoro-5-methyl-phenyl)-methanol

tert-butyl 3-bromo-2-fluoro-5-methylphenylcarbamate

(3-{4-[1-(3-bromo-2-fluoro-5-methyl-benzyloxy)-ethyl]-2-methoxy-5-nitro-phenoxy}-propyl)-carbamic acid tert-butyl ester

1-bromo-3-bromomethyl-2-fluoro-5-methyl-benzene

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