2,3,5,6-Tetrafluoro-4-methoxybenzoic acid

Base Information

• Chemical Name: 2,3,5,6-Tetrafluoro-4-methoxybenzoic acid
• CAS No.: 3153-01-3
• Molecular Formula: C8H4F4O3
• Molecular Weight: 224.112
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID60359223
• Nikkaji Number: J3.160.957G
• Wikidata: Q82140326
• Mol file: 3153-01-3.mol

Synonyms:2,3,5,6-tetrafluoro-4-methoxybenzoic acid;3153-01-3;4-Methoxy-2,3,5,6-tetrafluorobenzoic acid;SCHEMBL5702932;DTXSID60359223;MFCD00129961;STK141095;AKOS000297025;FS-5530;2,3,5,6-tetrafluoro-4-methoxybenzoicacid;A13304;F9994-0677

Chemical Property of 2,3,5,6-Tetrafluoro-4-methoxybenzoic acid

Chemical Property:

• PSA: 46.53000
• LogP: 1.94980
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 224.00965663
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

98% ^*data from raw suppliers

2,3,5,6-tetrafluoro-4-methoxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=C(C(=C1F)F)C(=O)O)F)F

Technology Process of 2,3,5,6-Tetrafluoro-4-methoxybenzoic acid

There total 7 articles about 2,3,5,6-Tetrafluoro-4-methoxybenzoic 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:

Pentafluorobenzoic acid (602-94-8) → 2,3,5,6-tetrafluoro-4-methoxybenzoic acid (3153-01-3)

Guidance literature:

With sodium methylate; In methanol; ethyl acetate;

Reference yield:

2-(pentafluorophenyl)-4,4-dimethyl-2-oxazoline → 2,3,5,6-tetrafluoro-4-methoxybenzoic acid (3153-01-3) + 2,3,4,5-tetrafluoro-6-methoxybenzoic acid (38512-77-5)

Guidance literature:

With hydrogenchloride; In water; Yield given. Yields of byproduct given. Title compound not separated from byproducts; Heating;

DOI:10.1021/jm00107a039

Reference yield:

2-(pentafluorophenyl)-4,4-dimethyl-2-oxazoline → 2,3,5,6-tetrafluoro-4-methoxybenzoic acid (3153-01-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) n-BuLi / 1.) Et₂O, -20 deg C, 20 min, 2.) Et₂O, -20 deg C, 2 h

With n-butyllithium;

DOI:10.1021/jm00107a039

upstream raw materials:

2-(2,3,4,5-tetrafluoro-6-methoxyphenyl)-4,4-dimethyl-2-oxazoline

p-CH₃OC₆F₄C₂C₆F₄OCH₃

1,2-bis(pentafluorophenyl)acetylene

Pentafluorobenzoic acid

Downstream raw materials:

methyl 2,3,5,6-tetrafluoro-4-methoxy benzoate

Refernces

• 1、 -. "Halogenated esters". . . Retrieved 2008/06/13.