3-Chloro-4-(trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 3-Chloro-4-(trifluoromethoxy)benzoic acid
• CAS No.: 158580-93-9
• Molecular Formula: C8H4ClF3O3
• Molecular Weight: 239.98
• Hs Code.: 2918990090
• European Community (EC) Number: 630-201-4
• DSSTox Substance ID: DTXSID30378744
• Wikidata: Q72460100
• Mol file: 158580-93-9.mol

Synonyms:3-Chloro-4-(trifluoromethoxy)benzoic acid;158580-93-9;3-Chloro-4-(trifluoromethoxy)benzoicacid;Benzoic acid, 3-chloro-4-(trifluoromethoxy)-;MFCD01631556;3-CHLORO-4-TRIFLUOROMETHOXYBENZOIC ACID;3-chloro-4-[(trifluoromethyl)oxy]benzoic acid;SCHEMBL403102;DTXSID30378744;CL8081;AKOS015909275;PS-7581;AC-26029;SY017563;Benzoic acid,3-chloro-4-(trifluoromethoxy)-;CS-0081118;FT-0689413;A20238;EN300-198457;J-512214;3-chloro-4-trifluorobenzoic acid;3-Chloro-4-(trifluoromethoxy)benzoic Acid

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

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0.003mmHg at 25°C
• Refractive Index: 1.498
• Boiling Point: 258.949 °C at 760 mmHg
• PKA: 3.48±0.10(Predicted)
• Flash Point: 110.409 °C
• PSA: 46.53000
• Density: 1.559 g/cm³
• LogP: 2.93680
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 239.9801062
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4-(trifluoromethoxy)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Cl)OC(F)(F)F

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

There total 1 articles about 3-Chloro-4-(trifluoromethoxy)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:

4-bromo-2-chloro-1-trifluoromethoxybenzene (158579-80-7) → m-chloro-p-(trifluoromethoxy)benzoic acid (158580-93-9)

Guidance literature:

With n-butyllithium; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; di-isopropyl ether;

Reference yield: 89.0%

m-chloro-p-(trifluoromethoxy)benzoic acid (158580-93-9) + benzylamine (100-46-9) → N-benzyl-m-chloro-p-(trifluoromethoxy)benzamide

Guidance literature:

With tetrachloromethane; Bis(p-nitrophenyl) phosphate; 3-Methyl-1-phenyl-2-phospholene 1-oxide; In toluene; at 110 ℃; for 20h; Green chemistry;

DOI:10.1039/c7ob01510k

Reference yield: 30.0%

m-chloro-p-(trifluoromethoxy)benzoic acid (158580-93-9) + 3-aminomethyl-N-(4-dimethylaminomethylphenyl)benzamide (1038548-94-5) → 3-chloro-N-[3-(4-dimethylaminomethylphenylcarbamoyl)benzyl]-4-trifluoromethoxybenzamide (1038551-13-1)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;

DOI:10.1021/jm9014263

upstream raw materials:

4-bromo-2-chloro-1-trifluoromethoxybenzene

Refernces