3-(Difluoromethylthio)Benzoyl Chloride

Base Information

• Chemical Name: 3-(Difluoromethylthio)Benzoyl Chloride
• CAS No.: 261944-16-5
• Molecular Formula: C8H5ClF2OS
• Molecular Weight: 222.643
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90378922
• Wikidata: Q82168522
• Mol file: 261944-16-5.mol

Synonyms:3-(Difluoromethylthio)Benzoyl Chloride;261944-16-5;3-(difluoromethylsulfanyl)benzoyl chloride;3-((Difluoromethyl)thio)benzoyl chloride;3-[(difluoromethyl)sulfanyl]benzoyl chloride;DTXSID90378922;MFCD01631523;AKOS037655363;PS-10750;FT-0613760;3-(difluoromethylthio)benzoyl chloride, AldrichCPR;A818300;1-(5,6,7,7a,8,9,10,11-Octahydro-4H-benzo[ef]heptalen-2-yl)-ethanone

Chemical Property of 3-(Difluoromethylthio)Benzoyl Chloride

Chemical Property:

• Vapor Pressure: 0.0423mmHg at 25°C
• Melting Point: 85-88 ºC
• Refractive Index: 1.541
• Boiling Point: 238.5 °C at 760 mmHg
• Flash Point: 98 °C
• PSA: 42.37000
• Density: 1.42 g/cm³
• LogP: 3.38030
• Sensitive.: Stench
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.9717700
• Heavy Atom Count: 13
• Complexity: 189

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Difluoromethylthio)benzoyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Difluoromethylthio)Benzoyl Chloride

There total 1 articles about 3-(Difluoromethylthio)Benzoyl Chloride 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:

3-(difluoromethylthio)benzoic acid (4837-24-5) → 3-difluoromethylsulfanyl-benzoyl chloride (261944-16-5)

Guidance literature:

With thionyl chloride; In toluene; at 100 ℃; for 1h;

Reference yield: 42.0%

1-benzenesulfonyl-5-methoxy-1H-indole (56995-12-1) + 3-difluoromethylsulfanyl-benzoyl chloride (261944-16-5) → 3-(difluoromethylthio)phenyl-(5-methoxy-1-phenylsulfonyl-1H-2-indolyl)-methanone

Guidance literature:

1-benzenesulfonyl-5-methoxy-1H-indole; With lithium diisopropyl amide; In tetrahydrofuran; at 0 ℃; for 0.5h;

3-difluoromethylsulfanyl-benzoyl chloride; In tetrahydrofuran; at -78 - 20 ℃; Further stages.;

DOI:10.1021/jm010940+

Reference yield: 9.0%

2-amino-benzenethiol (137-07-5) + 3-difluoromethylsulfanyl-benzoyl chloride (261944-16-5) → 2-(3-difluoromethylsulfanyl-phenyl)-benzothiazole

Guidance literature:

Multistep reaction;

DOI:10.1016/j.bmc.2005.09.051

upstream raw materials:

3-(difluoromethylthio)benzoic acid

Downstream raw materials:

ethyl 3-(difluoromethylthio)benzoate

Refernces