4-Methylthio-3-nitrobenzotrifluoride

Base Information

• Chemical Name: 4-Methylthio-3-nitrobenzotrifluoride
• CAS No.: 71236-96-9
• Molecular Formula: C8H6 F3 N O2 S
• Molecular Weight: 237.2
• Hs Code.: 2930909090
• European Community (EC) Number: 671-282-6
• DSSTox Substance ID: DTXSID10379577
• Nikkaji Number: J3.412.716F
• Wikidata: Q82169448
• Mol file: 71236-96-9.mol

Synonyms:4-Methylthio-3-nitrobenzotrifluoride;71236-96-9;1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene;Methyl(2-nitro-4-(trifluoromethyl)phenyl)sulfane;MFCD00052206;Methyl 2-nitro-4-(trifluoromethyl)phenyl sulfide;1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene;DTXSID10379577;BBL100475;STL554269;AKOS005254484;CCG-243406;CS-0361961;FT-0619116;A837124;Methyl[2-nitro-4-(trifluoromethyl)phenyl] sulfide;BENZENE,1-(METHYLTHIO)-2-NITRO-4-(TRIFLUOROMETHYL)-

Chemical Property of 4-Methylthio-3-nitrobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.025mmHg at 25°C
• Melting Point: 94 °C
• Boiling Point: 256.2°C at 760 mmHg
• Flash Point: 108.8°C
• PSA: 71.12000
• Density: 1.44g/cm³
• LogP: 3.85870
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 237.00713409
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

98%min ^*data from raw suppliers

4-Methylthio-3-nitrobenzotrifluoride 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

Technology Process of 4-Methylthio-3-nitrobenzotrifluoride

There total 5 articles about 4-Methylthio-3-nitrobenzotrifluoride 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: 73.0%

potassium 2-nitro-4-trifluoromethylbenzoate + dimethyl sulfoxide (67-68-5,8070-53-9) → 1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene (71236-96-9)

Guidance literature:

With 1,10-Phenanthroline; zinc trifluoromethanesulfonate; copper(I) bromide; at 150 ℃; for 24h; Molecular sieve;

DOI:10.1039/c7ob01315a

Reference yield: 66.0%

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) + dimethyl sulfoxide (67-68-5,8070-53-9) → 1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene (71236-96-9)

Guidance literature:

With copper(l) iodide; p-Toluic acid; triphenylphosphine; palladium dichloride; at 160 ℃; for 20h; Inert atmosphere; Schlenk technique;

DOI:10.1002/ejoc.201403147

Reference yield: 49.0%

2-nitro-4-(trifluoromethyl)benzenethiol (14371-82-5) + methyl iodide (74-88-4) → 1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene (71236-96-9)

Guidance literature:

2-nitro-4-(trifluoromethyl)benzenethiol; With potassium hydroxide; In ethanol; at 20 ℃; for 0.166667h;

methyl iodide; In ethanol; at 40 - 45 ℃; for 0.333333h;

DOI:10.1080/10426507.2010.547893

upstream raw materials:

2-nitro-4-(trifluoromethyl)benzenethiol

methyl iodide

2-chloro-3-nitro-5-trifluoromethylbenzene

bis(2-nitro-4-trifluoromethylphenyl) disulfide

Downstream raw materials:

methyl-(2-nitro-4-trifluoromethyl-phenyl)-sulfone

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