4-Chloro-3-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 4-Chloro-3-(trifluoromethyl)benzoic acid
• CAS No.: 1737-36-6
• Molecular Formula: C8H4ClF3O2
• Molecular Weight: 224.567
• Hs Code.: 2916399090
• European Community (EC) Number: 630-320-1
• DSSTox Substance ID: DTXSID00378756
• Nikkaji Number: J3.364.646A
• Wikidata: Q72460186
• Mol file: 1737-36-6.mol

Synonyms:4-Chloro-3-(trifluoromethyl)benzoic acid;1737-36-6;Benzoic acid, 4-chloro-3-(trifluoromethyl)-;MFCD01631468;4-CHLORO-3-(TRIFLUOROMETHYL)BENZOICACID;4-chloro-3-trifluoromethyl-benzoic acid;3-(Trifluoromethyl)-4-chlorobenzoic acid;SCHEMBL375961;DTXSID00378756;PPHHAZOVVZBSCM-UHFFFAOYSA-N;3-trifluoromethyl-4-chlorobenzoic acid;4-chloro-3-trifluoromethylbenzoic acid;AKOS005258533;CS-W002794;PS-7788;4-chloro-3-trifluoromethyl benzoic acid;4-chlor-3-(trifluoromethyl)benzoic acid;4-Chloro-3-(trifluoromethyl)benzioc acid;SY023669;4-Chloro-3-(trifluoromethyl)-benzoic acid;AM20050266;C2803;FT-0645924;EN300-107294;4-Chloro-alpha,alpha,alpha-trifluoro-m-toluic Acid;J-515032;F2191-0116;Z1269140825

Chemical Property of 4-Chloro-3-(trifluoromethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.000984mmHg at 25°C
• Melting Point: 163-165 °C
• Boiling Point: 289.939 °C at 760 mmHg
• PKA: 3.54±0.10(Predicted)
• Flash Point: 129.151 °C
• PSA: 37.30000
• Density: 1.523 g/cm³
• LogP: 3.05700
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water at 25°C 0.039 g/L.
• XLogP3: 3.7
• 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:

99% ^*data from raw suppliers

4-Chloro-3-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(F)(F)F)Cl
• Uses: It is used in the synthesis of pyrrolo[2,3-d]pyrimidine derivatives and their antiproliferative activity against melanoma cell line.

Technology Process of 4-Chloro-3-(trifluoromethyl)benzoic acid

There total 4 articles about 4-Chloro-3-(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: 62.0%

2-(4-chloro-3-trifluoromethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2] dioxaborolane (445303-09-3) + potassium monomethylcarbonate (14660-45-8) → 4-chloro-3-(trifluoromethyl)benzoic acid (1737-36-6)

Guidance literature:

With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I); In tetrahydrofuran; at 70 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1055/s-0033-1339119

Reference yield:

4-chloro-3-(trifluoromethyl)benzonitrile (1735-54-2) → 4-chloro-3-(trifluoromethyl)benzoic acid (1737-36-6)

Guidance literature:

4-chloro-3-(trifluoromethyl)benzonitrile; With sodium hydroxide; ethanol; water; at 90 ℃; for 15h;

With hydrogenchloride; water; In ethanol;

Reference yield:

aqueous sulphuric acid + 4-chloro-3-(trifluoromethyl)benzonitrile (1735-54-2) → 4-chloro-3-(trifluoromethyl)benzoic acid (1737-36-6)

Guidance literature:

With acetic acid;

upstream raw materials:

4-chloro-3-(trifluoromethyl)benzonitrile

2-(4-chloro-3-trifluoromethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2] dioxaborolane

potassium monomethylcarbonate

Downstream raw materials:

4-chloro-N-(4-{[methyl-(tetrahydro-pyran-4-yl)-amino]-methyl}-phenyl)-3-trifluoromethyl-benzamide

C₂₆H₂₁ClF₃N₅O₃S

ethyl 4-chloro-3-(trifluoromethyl)benzoate

4-chloro-3-trifluoromethylbenzoic acid methyl ester