m-Nitrophenyl trifluoromethyl sulfide

Base Information

• Chemical Name: m-Nitrophenyl trifluoromethyl sulfide
• CAS No.: 370-47-8
• Molecular Formula: C7H4 F3 N O2 S
• Molecular Weight: 223.175
• Hs Code.: 2930909090
• European Community (EC) Number: 206-727-1
• UNII: AN984JK7A2
• DSSTox Substance ID: DTXSID0059900
• Nikkaji Number: J213.561B
• Wikidata: Q81988994
• Mol file: 370-47-8.mol

Synonyms:3-(Trifluoromethylthio)nitrobenzene;370-47-8;m-Nitrophenyl trifluoromethyl sulfide;3849-68-1;Trifluoromethylthio-3-nitrobenzene;1-nitro-3-(trifluoromethylsulfanyl)benzene;1-NITRO-3-[(TRIFLUOROMETHYL)THIO]BENZENE;EINECS 206-727-1;Benzene, 1-nitro-3-((trifluoromethyl)thio)-;Benzene, 1-nitro-3-[(trifluoromethyl)thio]-;C7H4F3NO2S;1-Nitro-3-((trifluoromethyl)thio)benzene;(3-nitrophenyl)(trifluoromethyl)sulfane;AN984JK7A2;SCHEMBL8431813;DTXSID0059900;3-Nitrophenyl trifluoromethyl sulfide;MFCD28291794;Sulfide, m-nitrophenyl trifluoromethyl;AKOS040767152;1-(Trifluoromethylthio)-3-nitrobenzene;A856662;1-NITRO-3-[(TRIFLUOROMETHYL)SULFANYL]BENZENE

Chemical Property of m-Nitrophenyl trifluoromethyl sulfide

Chemical Property:

• Vapor Pressure: 1.2mmHg at 25°C
• Boiling Point: 180.7°Cat760mmHg
• Flash Point: 63.1°C
• PSA: 71.12000
• Density: 1.5g/cm³
• LogP: 3.72990
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 222.99148403
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

98%min ^*data from raw suppliers

3-(Trifluoromethylthio)nitrobenzene ^*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)F)[N+](=O)[O-]

Technology Process of m-Nitrophenyl trifluoromethyl sulfide

There total 16 articles about m-Nitrophenyl trifluoromethyl sulfide 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: 90.0%

silver(I) trifluoromethanethiolate (811-68-7) + 3-nitrophenyldiazonium tetrafluoroborate (586-36-7) → (3-nitrophenyl)(trifluoromethyl)sulfane (370-47-8)

Guidance literature:

With copper(l) iodide; potassium carbonate; In acetonitrile; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2019.04.018

Reference yield: 82.0%

3-nitrothiophenol (3814-18-4) + Langlois reagent (2926-29-6) → (3-nitrophenyl)(trifluoromethyl)sulfane (370-47-8)

Guidance literature:

With iodine pentoxide; In dimethyl sulfoxide; at 110 ℃; for 24h;

DOI:10.1039/c5cy01561h

Reference yield: 75.0%

(2,2'-bipyride-kN1,kN1')(1,1,1-trifluoromethanethiolato-kS)-copper (1413732-47-4) + m-nitrobenzene boronic acid (13331-27-6) → (3-nitrophenyl)(trifluoromethyl)sulfane (370-47-8)

Guidance literature:

With oxygen; In 1-methyl-pyrrolidin-2-one; at 20 ℃; for 1h;

DOI:10.1016/j.jfluchem.2017.01.007

upstream raw materials:

(3-nitro-phenyl)-trichloromethyl sulfide

2-nitro-4-trifluoromethylsulfanyl-aniline

Copper(I) trifluoromethanethiolate

3-nitrophenyldiazonium tetrafluoroborate

Downstream raw materials:

1-nitro-3-(trifluoromethylsulfonyl)benzene

3-(trifluoromethylthio)aniline