3,6-Difluoro-2-methoxybenzoic acid

Base Information

• Chemical Name: 3,6-Difluoro-2-methoxybenzoic acid
• CAS No.: 887267-03-0
• Molecular Formula: C₈H₆F₂O₃
• Molecular Weight: 188.131
• Hs Code.: 2918999090
• European Community (EC) Number: 850-835-7
• DSSTox Substance ID: DTXSID00582376
• Nikkaji Number: J2.400.908D
• Wikidata: Q82473788
• Mol file: 887267-03-0.mol

Synonyms:3,6-Difluoro-2-methoxybenzoic acid;887267-03-0;SCHEMBL12470199;DTXSID00582376;LFXJCALGZMNDHA-UHFFFAOYSA-N;3,6-Difluoro-2-methoxybenzoicacid;MFCD08275290;3,6-Difluoro-2-methoxy-benzoic acid;AKOS006345787;PS-8446;CS-0196051;E90121;EN300-105296;A861539;Z1201624530

Chemical Property of 3,6-Difluoro-2-methoxybenzoic acid

Chemical Property:

• PSA: 46.53000
• LogP: 1.67160
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.02850037
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

3,6-Difluoro-2-methoxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1C(=O)O)F)F

Technology Process of 3,6-Difluoro-2-methoxybenzoic acid

There total 2 articles about 3,6-Difluoro-2-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: 51.0%

carbon dioxide (124-38-9,18923-20-1) + 2,5-difluoroanisole (75626-17-4) → 3,6-difluoro-2-methoxybenzoic acid (887267-03-0)

Guidance literature:

2,5-difluoroanisole; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -60 ℃; for 0.5h;

carbon dioxide; In tetrahydrofuran; diethyl ether; hexane; at -60 ℃;

DOI:10.1002/ejoc.200600541

Reference yield:

2,5-difluorophenol (2713-31-7) → 3,6-difluoro-2-methoxybenzoic acid (887267-03-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / acetone / 2 h / Reflux

2.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -70 - -60 °C

2.2: 1 h / -78 - -50 °C

With potassium carbonate; lithium diisopropyl amide; In tetrahydrofuran; acetone;

DOI:10.1515/znb-2020-0179

Reference yield: 87.0%

3,6-difluoro-2-methoxybenzoic acid (887267-03-0) → C8H8F2O2 (1261746-67-1)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; at 0 - 20 ℃;

upstream raw materials:

carbon dioxide

2,5-difluoroanisole

2,5-difluorophenol

Downstream raw materials:

2-(3,6-difluoro-2-methoxyphenyl)acetonitrile

C₈H₈F₂O₂

C₈H₇BrF₂O

C₁₇H₁₄ClF₂N₃O