2,4-Difluoro-3-methylbenzoic acid

Base Information

• Chemical Name: 2,4-Difluoro-3-methylbenzoic acid
• CAS No.: 112857-68-8
• Molecular Formula: C8H6 F2 O2
• Molecular Weight: 172.131
• Hs Code.: 2916399090
• European Community (EC) Number: 642-773-2
• DSSTox Substance ID: DTXSID80553847
• Wikidata: Q82434544
• Mol file: 112857-68-8.mol

Synonyms:2,4-Difluoro-3-methylbenzoic acid;112857-68-8;2,4-Difluoro-3-methylbenzoicacid;2,4-difluoro-3-methyl-benzoic acid;MFCD03265223;Benzoic acid, 2,4-difluoro-3-methyl-;SCHEMBL1192063;DTXSID80553847;OCJDCFUHHBCTFI-UHFFFAOYSA-N;AKOS006345223;AC-3955;GS-4456;SY046769;EN300-7365739

Chemical Property of 2,4-Difluoro-3-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00969mmHg at 25°C
• Boiling Point: 253.1°Cat760mmHg
• PKA: 3.28±0.10(Predicted)
• Flash Point: 106.9°C
• PSA: 37.30000
• Density: 1.359g/cm³
• LogP: 1.97140
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

2,4-Difluoro-3-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1F)C(=O)O)F

Technology Process of 2,4-Difluoro-3-methylbenzoic acid

There total 5 articles about 2,4-Difluoro-3-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: 70.0%

methyl iodide (74-88-4) + 2,4-difluoro-benzoic acid (1583-58-0) → 2,4-difluoro-3-methylbenzoic acid (112857-68-8)

Guidance literature:

2,4-difluoro-benzoic acid; With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -78 ℃;

methyl iodide; In tetrahydrofuran; at -78 - 25 ℃;

With water; ammonium chloride; In tetrahydrofuran;

Reference yield:

2,4-difluoro-3-methylacetophenone + Na2 S2 O5 → 2,4-difluoro-3-methylbenzoic acid (112857-68-8)

Guidance literature:

With hydrogenchloride; sodium hydroxide; bromine; In 1,4-dioxane; water;

Reference yield:

1-bromo-2,4-difluoro-3-methylbenzene (221220-97-9) → 2,4-difluoro-3-methylbenzoic acid (112857-68-8)

Guidance literature:

With n-butyllithium; In water;

upstream raw materials:

1-bromo-2,4-difluoro-3-methylbenzene

n-butyllithium

3-Chloro-2,4-difluoro-bromobenzene

carbon dioxide

Downstream raw materials:

2,4-difluoro-3-methyl-benzoyl chloride

2,4-difluoro-5-[hydroxy-(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid

2,4-difluoro-3-methyl-benzoic acid methyl ester

5-chloro-6-(2,4-difluoro-3-methyl-benzyloxy)-3-{5-[2-(1-hydroxy-1-methyl-ethyl)-pyrimidin-4-yl]-2-methyl-phenyl}-2-methyl-3H-pyrimidin-4-one