4-Bromo-2-(trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 4-Bromo-2-(trifluoromethoxy)benzoic acid
• CAS No.: 509142-48-7
• Molecular Formula: C8H4BrF3O3
• Molecular Weight: 285.017
• Hs Code.: 2918999090
• DSSTox Substance ID: DTXSID60586577
• Wikidata: Q82478722
• Mol file: 509142-48-7.mol

Synonyms:4-BROMO-2-(TRIFLUOROMETHOXY)BENZOIC ACID;509142-48-7;MFCD12546979;4-Bromo-2-(trifluoromethoxy)benzoicAcid;SCHEMBL3938494;DTXSID60586577;BBL100932;STL554726;AKOS005256442;CS-W003831;4-bromo-2-trifluoromethoxy-benzoic acid;AS-42641;SY024328;EN300-217187;AU-004/43508198;J-514592;4-Bromo-2-(trifluoromethoxy)benzoic acid, AldrichCPR

Chemical Property of 4-Bromo-2-(trifluoromethoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 0.00292mmHg at 25°C
• Melting Point: 91～94℃
• Boiling Point: 272.7°C at 760 mmHg
• PKA: 2.69±0.36(Predicted)
• Flash Point: 118.7°C
• PSA: 46.53000
• Density: 1.797g/cm³
• LogP: 3.04590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 283.92959
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-2-(trifluoromethoxy)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)OC(F)(F)F)C(=O)O

Technology Process of 4-Bromo-2-(trifluoromethoxy)benzoic acid

There total 3 articles about 4-Bromo-2-(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: 94.0%

3,3-difluoroazetidine hydrochloride (288315-03-7) + 4-chloro-benzoyl chloride (122-01-0) → 4-bromo-2-(trifluoromethoxy)benzoic acid (509142-48-7)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 0.25h;

Reference yield: 90.0%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo-1-iodo-2-(trifluormethoxy)benzene → 4-bromo-2-(trifluoromethoxy)benzoic acid (509142-48-7)

Guidance literature:

4-bromo-1-iodo-2-(trifluormethoxy)benzene; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; at -78 - 20 ℃; Inert atmosphere;

DOI:10.1021/ml4002612

Reference yield: 79.0%

methyl 4-bromo-2-(trifluoromethoxy)benzoate (933785-18-3) → 4-bromo-2-(trifluoromethoxy)benzoic acid (509142-48-7)

Guidance literature:

methyl 4-bromo-2-(trifluoromethoxy)benzoate; With lithium hydroxide; water; In tetrahydrofuran; at 120 ℃; for 0.166667h; Microwave irradiation;

With hydrogenchloride; water; In tetrahydrofuran; dichloromethane; pH=1;

upstream raw materials:

3,3-difluoroazetidine hydrochloride

4-chloro-benzoyl chloride

methyl 4-bromo-2-(trifluoromethoxy)benzoate

carbon dioxide

Downstream raw materials:

4-bromo-N-methoxy-N-methyl-2-(trifluoromethoxy)benzamide

ethyl 4-bromo-2-(trifluoromethoxy)benzoate

2-(trifluoromethoxy)-4-vinylbenzoic acid

(E)-4-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl)-2-(trifluoromethoxy)benzoic acid