2-methoxy-5-(trifluoromethoxy)benzoic Acid

Base Information

• Chemical Name: 2-methoxy-5-(trifluoromethoxy)benzoic Acid
• CAS No.: 191604-88-3
• Molecular Formula: C9H7F3O4
• Molecular Weight: 236.147
• Hs Code.: 2918990090
• European Community (EC) Number: 642-546-8
• UNII: VGQ30IF73B
• DSSTox Substance ID: DTXSID30379498
• Wikidata: Q82169341
• Mol file: 191604-88-3.mol

Synonyms:2-methoxy-5-(trifluoromethoxy)benzoic Acid;191604-88-3;Benzoic acid, 2-methoxy-5-(trifluoromethoxy)-;VGQ30IF73B;2-Methoxy-5-trifluoromethoxy-benzoic acid;Benzoic acid,2-methoxy-5-(trifluoromethoxy)-;UNII-VGQ30IF73B;2-METHOXY-5-(TRIFLUOROMETHOXY)BENZOICACID;SCHEMBL987280;DTXSID30379498;MFCD01862055;AKOS005257876;PS-6891;2-methoxy-5-trifluoromethoxybenzoic acid;AC-26056;CS-0081619;FT-0656457;2-(methoxy)-5-(trifluoromethoxy)benzoic acid;A20394;2-Methoxy-5-(trifluoromethoxy)benzoic acid, AldrichCPR

Chemical Property of 2-methoxy-5-(trifluoromethoxy)benzoic Acid

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0.00146mmHg at 25°C
• Melting Point: 63-65 °C
• Refractive Index: 1.476
• Boiling Point: 283.7 °C at 760 mmHg
• PKA: 3.71±0.10(Predicted)
• Flash Point: 125.4 °C
• PSA: 55.76000
• Density: 1.419 g/cm³
• LogP: 2.29200
• Sensitive.: Air Sensitive
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 236.02964319
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%min ^*data from raw suppliers

2-Methoxy-5-(trifluoromethoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-43
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)OC(F)(F)F)C(=O)O

Technology Process of 2-methoxy-5-(trifluoromethoxy)benzoic Acid

There total 6 articles about 2-methoxy-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: 88.0%

carbon dioxide (124-38-9,18923-20-1) + 1-methoxy-4-(trifluoromethoxy)benzene (710-18-9) → 2-methoxy-5-(trifluoromethoxy)benzoic acid (191604-88-3)

Guidance literature:

1-methoxy-4-(trifluoromethoxy)benzene; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -75 ℃; for 2h;

carbon dioxide; In tetrahydrofuran; pentane; Further stages.;

DOI:10.1002/1521-3765(20020215)8:4<799::AID-CHEM799>3.0.CO;2-6

Reference yield: 8.0%

carbon dioxide (124-38-9,18923-20-1) + 1-methoxy-4-(trifluoromethoxy)benzene (710-18-9) → 5-methoxy-2-(trifluoromethoxy)benzoic acid + 2-methoxy-5-(trifluoromethoxy)benzoic acid (191604-88-3)

Guidance literature:

1-methoxy-4-(trifluoromethoxy)benzene; With N,N,N',N'',N''-pentamethylethylenetriamine; sec.-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 2h;

carbon dioxide; In tetrahydrofuran; hexane;

DOI:10.1002/1521-3765(20020215)8:4<799::AID-CHEM799>3.0.CO;2-6

Reference yield:

sodium chlorite (7758-19-2) + sodium dihydrogen phosphate monohydrate (10049-21-5) + 2-methyl-but-2-ene (513-35-9) + 2-methoxy-5-(trifluoromethoxy)benzaldehyde (145742-65-0) → 2-methoxy-5-(trifluoromethoxy)benzoic acid (191604-88-3)

Guidance literature:

With hydrogenchloride; sodium hydroxide; acetic acid; In hexane; water; tert-butyl alcohol;

upstream raw materials:

carbon dioxide

1-methoxy-4-(trifluoromethoxy)benzene

sodium chlorite

sodium dihydrogen phosphate monohydrate

Downstream raw materials:

TFMSA

phenyl 2-methoxy-5-(trifluoromethoxy)benzoate

phenyl 6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate

phenyl 6-hydroxy-2-methyl-3-(trifluoromethoxy)benzoate

Refernces

• 1、 Castagnetti, Eva,Schlosser, Manfred. "The trifluoromethoxy group: A long-range electron-withdrawing substituent". . p. 799 - 804. Retrieved 2007/10/03.
• 2、 -. "Novel substituted 4-(1H-benzimidazol-2-yl) [1,4]diazepanes useful for the treatment of allergic diseases". . . Retrieved 2008/06/13.