3-Chloro-5-(trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 3-Chloro-5-(trifluoromethoxy)benzoic acid
• CAS No.: 433926-46-6
• Molecular Formula: C8H4ClF3O3
• Molecular Weight: 240.566
• Hs Code.: 2918999090
• European Community (EC) Number: 630-056-7
• DSSTox Substance ID: DTXSID20590670
• Wikidata: Q82484307
• Mol file: 433926-46-6.mol

Synonyms:3-Chloro-5-(trifluoromethoxy)benzoic acid;433926-46-6;MFCD06660306;3-Chloro-5-trifluoromethoxy-benzoic acid;SCHEMBL932716;3-Carboxy-5-chloro-alpha,alpha,alpha-trifluoroanisole;BENZOIC ACID, 3-CHLORO-5-(TRIFLUOROMETHOXY)-;DTXSID20590670;AMY28393;AKOS015956853;AB26715;3-Chloro-5-trifluoromethoxybenzoic acid;3-Chloro-5-(trifluoromethoxy)benzoicacid;AS-46747;SY101424;CS-0084815;F10368;A872709

Chemical Property of 3-Chloro-5-(trifluoromethoxy)benzoic acid

Chemical Property:

• Melting Point: 64-68℃
• Boiling Point: 274.7±35.0 °C(Predicted)
• PKA: 3.45±0.10(Predicted)
• PSA: 46.53000
• Density: 1.558±0.06 g/cm3(Predicted)
• LogP: 2.93680
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• 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:

97% ^*data from raw suppliers

3-Chloro-5-(trifluoromethoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1OC(F)(F)F)Cl)C(=O)O

Technology Process of 3-Chloro-5-(trifluoromethoxy)benzoic acid

There total 1 articles about 3-Chloro-5-(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:

2-amino-3-chloro-5-trifluoromethoxybenzoic acid hydrochloride (633336-69-3) → 3-chloro-5-(trifluoromethoxy)benzoic acid (433926-46-6)

Guidance literature:

2-amino-3-chloro-5-trifluoromethoxybenzoic acid hydrochloride; With hydrogenchloride; water; sodium nitrite; In 1,4-dioxane; water; at 0 ℃; for 1h; Cooling with ice-MeOH bath;

With hypophosphorous acid; In 1,4-dioxane; water; at 0 - 20 ℃; for 19.5h;

Reference yield: 100.0%

3-chloro-5-(trifluoromethoxy)benzoic acid (433926-46-6) → (3-chloro-5-trifluoromethoxy-phenyl)-methanol (433926-47-7)

Guidance literature:

3-chloro-5-(trifluoromethoxy)benzoic acid; With borane-THF; In tetrahydrofuran; at 20 ℃; for 20h; Heating / reflux;

With water; In tetrahydrofuran;

Reference yield:

3-chloro-5-(trifluoromethoxy)benzoic acid (433926-46-6) + tert-butyl 2-(7-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetate (1174512-15-2) → tert-butyl 2-(7-(5-(3-chloro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetate (1261173-50-5)

Guidance literature:

3-chloro-5-(trifluoromethoxy)benzoic acid; With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; for 0.25h;

tert-butyl 2-(7-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetate; In N,N-dimethyl-formamide; at 20 - 70 ℃; for 1.5h;

upstream raw materials:

2-amino-3-chloro-5-trifluoromethoxybenzoic acid hydrochloride

Downstream raw materials:

(3-chloro-5-trifluoromethoxy-phenyl)-methanol

tert-butyl 2-(7-(5-(3-chloro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetate

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