2-Fluoro-3-(methylsulfonyl)benzoic acid

Base Information

• Chemical Name: 2-Fluoro-3-(methylsulfonyl)benzoic acid
• CAS No.: 1072449-62-7
• Molecular Formula: C9H12ClNO2
• Molecular Weight: 201.653
• Hs Code.: 2922499990
• European Community (EC) Number: 864-003-6
• DSSTox Substance ID: DTXSID50700184
• Wikidata: Q82631401
• Mol file: 1072449-62-7.mol

Synonyms:2-FLUORO-3-(METHYLSULFONYL)BENZOIC ACID;1186663-47-7;2-fluoro-3-methylsulfonylbenzoic acid;2-FLUORO-3-METHANESULFONYLBENZOIC ACID;DTXSID50700184;AKOS022183575;2-Fluoro-3-(methanesulfonyl)benzoic acid;CS-0263395;FT-0706549;EN300-8658596

Chemical Property of 2-Fluoro-3-(methylsulfonyl)benzoic acid

Chemical Property:

• PSA: 63.32000
• LogP: 2.58170
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 218.00490804
• Heavy Atom Count: 14
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-2-(3-methylphenyl)aceticAcidHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=CC(=C1F)C(=O)O
• Uses: 2-Amino-2-(3-methylphenyl)acetic Acid Hydrochloride is used as a reactant in the preparation of cyclohexyl-phenylacetamide derivatives as vanilloid receptor antagonists.

Technology Process of 2-Fluoro-3-(methylsulfonyl)benzoic acid

There total 3 articles about 2-Fluoro-3-(methylsulfonyl)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:

2-amino-2-(m-tolyl)acetonitrile (56464-71-2) → C9H11NO2*ClH (1072449-62-7)

Guidance literature:

With hydrogenchloride; water; for 20h; Heating / reflux;

Reference yield:

C14H18N2O2 (1267247-62-0) → C9H11NO2*ClH (1072449-62-7)

Guidance literature:

With hydrogenchloride; In water; at 60 ℃; for 16h;

DOI:10.1002/adsc.200800798

Reference yield:

N-(tert-butoxycarbonyl)-α-(phenylsulfonyl)-3-methylbenzylamine + potassium cyanide → C9H11NO2*ClH (1072449-62-7)

Guidance literature:

N-tert-butyloxycarbonyl-α-(phenylsulfonyl)-3-methylbenzylamine; potassium cyanide; With quinine; In dichloromethane; at -10 ℃; for 24h; Inert atmosphere;

With hydrogenchloride; In water; at 60 ℃; for 16h;

DOI:10.1002/adsc.200800798

upstream raw materials:

2-amino-2-(m-tolyl)acetonitrile

C₁₄H₁₈N₂O₂

Downstream raw materials:

dl-Chlor-m-tolylessigsaeure

Refernces

• 1、 -. "Vanilloid receptor ligands, pharmaceutical compositions containing them, process for making them and use thereof for treating pain and other conditions". Page/Page column 35. . Retrieved 2008/12/08.