2-Fluoro-4-formylbenzoic acid

Base Information

• Chemical Name: 2-Fluoro-4-formylbenzoic acid
• CAS No.: 604000-97-7
• Molecular Formula: C8H5FO3
• Molecular Weight: 168.124
• Hs Code.: 2918300090
• European Community (EC) Number: 816-319-0
• DSSTox Substance ID: DTXSID30593798
• Wikidata: Q82488362
• Mol file: 604000-97-7.mol

Synonyms:2-Fluoro-4-formylbenzoic acid;604000-97-7;4-Carboxy-3-fluorobenzaldehyde;Benzoic acid, 2-fluoro-4-formyl-;2-Fluoro-4-formylbenzoicacid;SCHEMBL943028;2-fluoro-4-formyl-benzoic acid;DTXSID30593798;MBTIUAFUJPATDP-UHFFFAOYSA-N;MFCD12026481;AKOS006281891;PS-8730;2-fluoro-4-formylbenzoic acid, AldrichCPR;DB-293031;CS-0157114;D95103;EN300-126436;A929682;Z1198342985

Chemical Property of 2-Fluoro-4-formylbenzoic acid

Chemical Property:

• PSA: 54.37000
• LogP: 1.33640
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.02227218
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

98%Min ^*data from raw suppliers

2-fluoro-4-formylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=O)F)C(=O)O

Technology Process of 2-Fluoro-4-formylbenzoic acid

There total 4 articles about 2-Fluoro-4-formylbenzoic 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: 78.0%

4-cyano-2-fluorobenzoic acid (164149-28-4) → 2-fluoro-4-formylbenzoic acid (604000-97-7)

Guidance literature:

With diisobutylaluminium hydride; In methanol; dichloromethane; toluene; at -78 ℃; for 4h;

Reference yield:

4-(bromomethyl)-2-fluorobenzoic acid (477199-77-2) → 2-fluoro-4-formylbenzoic acid (604000-97-7)

Guidance literature:

4-(bromomethyl)-2-fluorobenzoic acid; With silver nitrate; In ethanol; water; at 50 ℃; for 0.75h;

With hydrogenchloride; water; In ethanol; at 20 ℃;

Reference yield:

1-bromo-4-(diethoxymethyl)-2-fluorobenzene (950691-70-0) + carbon dioxide (124-38-9,18923-20-1) → 2-fluoro-4-formylbenzoic acid (604000-97-7)

Guidance literature:

1-bromo-4-(diethoxymethyl)-2-fluorobenzene; With n-butyllithium; In tetrahydrofuran; hexanes; at -78 ℃; for 0.666667h;

carbon dioxide; In tetrahydrofuran; hexanes; for 0.5h;

With hydrogenchloride; sodium hydroxide; water; more than 3 stages;

upstream raw materials:

4-cyano-2-fluorobenzoic acid

1-bromo-4-(diethoxymethyl)-2-fluorobenzene

carbon dioxide

4-(bromomethyl)-2-fluorobenzoic acid

Downstream raw materials:

N-(4-benzylphenyl)-2-fluoro-4-formylbenzamide

methyl 4-(difluoromethyl)-2-fluorobenzoate

4-(difluoromethyl)-2-fluorobenzoic acid

4-{4-[4-(difluoromethyl)-2-fluorobenzoyl]piperazin-1-yl}-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]butanenitrile

Refernces

• 1、 -. "S1P RECEPTOR MODULATING COMPOUNDS AND USE THEREOF". Page/Page column 18. . Retrieved 2009/04/24.
• 2、 -. "Biphenyl compounds useful as muscarinic receptor antagonists". Page/Page column 25. . Retrieved 2008/06/13.