4-Chloro-2-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 4-Chloro-2-(trifluoromethyl)benzoic acid
• CAS No.: 142994-09-0
• Molecular Formula: C8H4ClF3O2
• Molecular Weight: 224.567
• Hs Code.: 2916399090
• European Community (EC) Number: 681-085-7
• DSSTox Substance ID: DTXSID40378755
• Wikidata: Q72460182
• Mol file: 142994-09-0.mol

Synonyms:4-Chloro-2-(trifluoromethyl)benzoic acid;142994-09-0;Benzoic acid, 4-chloro-2-(trifluoromethyl)-;MFCD03094162;SCHEMBL427243;DTXSID40378755;AC1914;BBL100441;STL554235;4-chloro-2-trifluoromethylbenzoic acid;AKOS005254513;AM61309;CS-W013059;4-Chloro-2-(trifluoromethyl)benzoicacid;DS-14789;SY023232;C3285;FT-0702993;EN300-128768;4-Chloro-alpha,alpha,alpha-trifluoro-o-toluic Acid

Chemical Property of 4-Chloro-2-(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0.00481mmHg at 25°C
• Melting Point: 108.0 to 112.0 °C
• Refractive Index: 1.495
• Boiling Point: 264.657 °C at 760 mmHg
• Flash Point: 113.861 °C
• PSA: 37.30000
• Density: 1.523 g/cm³
• LogP: 3.05700
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 223.9851915
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-2-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)C(=O)O

Technology Process of 4-Chloro-2-(trifluoromethyl)benzoic acid

There total 5 articles about 4-Chloro-2-(trifluoromethyl)benzoic 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) → 4-chloro-2-(trifluoromethyl)benzoic acid (142994-09-0)

Guidance literature:

4-chloro-2-iodobenzotrifluoride; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

carbon dioxide; In tetrahydrofuran; hexane; at 20 ℃; for 0.333333h;

Reference yield:

4-chloro-2-trifluoromethyliodobenzene (23399-77-1) → 4-chloro-2-(trifluoromethyl)benzoic acid (142994-09-0)

Guidance literature:

With hydrogenchloride; magnesium;

Reference yield:

4-Cyanochlorobenzene (623-03-0) → 4-chloro-2-(trifluoromethyl)benzoic acid (142994-09-0)

Guidance literature:

Multi-step reaction with 2 steps

1: silver carbonate; sodium carbonate; dipotassium peroxodisulfate; sulfuric acid / dichloromethane / 10 h / 120 °C / Schlenk technique; Sealed tube

2: sodium hydroxide; water / ethanol / 6 h / Reflux

With dipotassium peroxodisulfate; sulfuric acid; water; sodium carbonate; silver carbonate; sodium hydroxide; In ethanol; dichloromethane;

DOI:10.1021/ol503189j

upstream raw materials:

carbon dioxide

4-chloro-2-trifluoromethyliodobenzene

4-chloro-2-(trifluoromethyl)benzonitrile

4-Cyanochlorobenzene

Downstream raw materials:

4-chloro-2-trifluoromethylbenzoyl chloride

methyl 4-chloro-2-(trifluoromethyl)benzoate

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