3-(Difluoromethylthio)benzoic acid

Base Information

• Chemical Name: 3-(Difluoromethylthio)benzoic acid
• CAS No.: 4837-24-5
• Molecular Formula: C8H6F2O2S
• Molecular Weight: 204.197
• Hs Code.: 2930909090
• European Community (EC) Number: 629-959-9
• DSSTox Substance ID: DTXSID70378920
• Wikidata: Q82168518
• Mol file: 4837-24-5.mol

Synonyms:3-(Difluoromethylthio)benzoic acid;4837-24-5;3-(difluoromethylsulfanyl)benzoic Acid;3-((Difluoromethyl)thio)benzoic acid;3-(DIFLUOROMETHYLTHIO)BENZOIC ACID, 97;3-[(difluoromethyl)sulfanyl]benzoic acid;SCHEMBL3934082;DTXSID70378920;PMMXGBDANHYUQG-UHFFFAOYSA-N;MFCD01631522;AKOS009159230;CS-0345421;FT-0613759;EN300-1275379

Chemical Property of 3-(Difluoromethylthio)benzoic acid

Chemical Property:

• PSA: 62.60000
• LogP: 2.69950
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.00565693
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Difluoromethylthio)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Difluoromethylthio)benzoic acid

There total 5 articles about 3-(Difluoromethylthio)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:

Chlorodifluoromethane (75-45-6) + 3-mercapto benzoic acid (4869-59-4) → 3-(difluoromethylthio)benzoic acid (4837-24-5)

Guidance literature:

3-mercapto benzoic acid; With sodium hydroxide; In 1,4-dioxane; water; at 60 ℃;

Chlorodifluoromethane; With sodium hydroxide; In 1,4-dioxane; water; for 9h; Heating / reflux;

Reference yield:

3-Bromothiophenol (6320-01-0) → 3-(difluoromethylthio)benzoic acid (4837-24-5)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOH / dioxane; H₂O

2: dimethylformamide

3: aq. NaOH / Heating

With sodium hydroxide; In 1,4-dioxane; water; N,N-dimethyl-formamide;

Reference yield:

(3-bromophenyl)(difluoromethyl)sulfane (4837-13-2) → 3-(difluoromethylthio)benzoic acid (4837-24-5)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide

2: aq. NaOH / Heating

With sodium hydroxide; In N,N-dimethyl-formamide;

upstream raw materials:

3-((difluoromethyl)thio)benzonitrile

3-Bromothiophenol

(3-bromophenyl)(difluoromethyl)sulfane

Chlorodifluoromethane

Downstream raw materials:

3-difluoromethylsulfanyl-benzoyl chloride

Refernces