4-(Difluoro-methanesulfonyl)-benzoic acid

Base Information

• Chemical Name: 4-(Difluoro-methanesulfonyl)-benzoic acid
• CAS No.: 4837-22-3
• Molecular Formula: C8H5F2O4S-
• Molecular Weight: 236.196
• DSSTox Substance ID: DTXSID10390904
• Wikidata: Q82188037
• Mol file: 4837-22-3.mol

Synonyms:4837-22-3;4-(DIFLUORO-METHANESULFONYL)-BENZOIC ACID;4-((Difluoromethyl)sulfonyl)benzoic acid;4-(difluoromethylsulfonyl)benzoic Acid;4-difluoromethanesulfonylbenzoic acid;4-[(difluoromethyl)sulfonyl]benzoic acid;4-((Difluoromethyl)sulfonyl)benzoicacid;SCHEMBL17908078;AMY7137;DTXSID10390904;BFPZRESURWVHTN-UHFFFAOYSA-N;HMS1754J04;4-difluoro-methylsulfonylbenzoic acid;MFCD00766762;AKOS003673201;4-(difluoromethanesulfonyl)benzoic acid;SB85577;4-(Difluoro-methanesulfonyl)-benzoicacid;BS-13994;FT-0635459;EN300-09067;D77966;A871926;4-(difluoro-methanesulfonyl)-benzoic acid, AldrichCPR;Z56969546;F8889-4762

Chemical Property of 4-(Difluoro-methanesulfonyl)-benzoic acid

Chemical Property:

• Vapor Pressure: 1.15E-07mmHg at 25°C
• Boiling Point: 416°C at 760 mmHg
• Flash Point: 205.4°C
• PSA: 79.82000
• Density: 1.523g/cm³
• LogP: 2.46190
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 235.99548617
• Heavy Atom Count: 15
• Complexity: 325

Purity/Quality:

97% ^*data from raw suppliers

4-(Difluoro-methanesulfonyl)-benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(Difluoro-methanesulfonyl)-benzoic acid

There total 3 articles about 4-(Difluoro-methanesulfonyl)-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:

<(difluoromethyl)thio>-4-methylbenzene (3447-50-5) → 4-((difluoromethyl)sulfonyl)benzoic acid (4837-22-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. H₂O₂ / acetic acid

2: aq. KMnO₄ / Heating

With potassium permanganate; dihydrogen peroxide; In acetic acid;

Reference yield:

para-thiocresol (106-45-6) → 4-((difluoromethyl)sulfonyl)benzoic acid (4837-22-3)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOH / dioxane; H₂O

2: aq. H₂O₂ / acetic acid

3: aq. KMnO₄ / Heating

With sodium hydroxide; potassium permanganate; dihydrogen peroxide; In 1,4-dioxane; water; acetic acid;

Reference yield:

1-((difluoromethyl)sulfonyl)-4-methylbenzene (4837-17-6) → 4-((difluoromethyl)sulfonyl)benzoic acid (4837-22-3)

Guidance literature:

With potassium permanganate; Heating;

upstream raw materials:

1-((difluoromethyl)sulfonyl)-4-methylbenzene

<(difluoromethyl)thio>-4-methylbenzene

para-thiocresol

Downstream raw materials:

4-difluoromethylsulfonylbenzoyl chloride

2-(4-difluoromethylsulfonylphenyl)-5-(4-nitrophenyl)oxazole

2-(4-difluoromethylsulfonylphenyl)-5-(4-acetamidophenyl)oxazole

5-biphenyl-4-yl-2-(4-difluoromethanesulfonyl-phenyl)-oxazole