2-(Trifluoromethylthio)toluene

Base Information

• Chemical Name: 2-(Trifluoromethylthio)toluene
• CAS No.: 1736-75-0
• Molecular Formula: C8H7 F3 S
• Molecular Weight: 192.205
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60541065
• Nikkaji Number: J1.333.814K
• Mol file: 1736-75-0.mol

Synonyms:1736-75-0;2-(trifluoromethylthio)toluene;1-Methyl-2-trifluoromethylsulfanyl-benzene;1-methyl-2-(trifluoromethylsulfanyl)benzene;1-methyl-2-[(trifluoromethyl)thio]benzene;2-(trifluoromethylthio)-toluene;2-((Trifluoromethyl)thio)toluene;SCHEMBL476656;o-tolyl(trifluoromethyl)sulfane;DTXSID60541065;LDOBUJQKSMQKPK-UHFFFAOYSA-N;MFCD04973016;AKOS006343075;1-methyl-2-[(trifluoromethyl)sulfanyl]benzene;Benzene, 1-methyl-2-[(trifluoromethyl)thio]-;A811547

Chemical Property of 2-(Trifluoromethylthio)toluene

Chemical Property:

• Vapor Pressure: 15.9mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 123.7°Cat760mmHg
• Flash Point: 28.6°C
• PSA: 25.30000
• Density: 1.25g/cm³
• LogP: 3.60690
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 192.02205588
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

97% ^*data from raw suppliers

SG000340:1-Methyl-2-trifluoromethylsulfanyl-benzene 98 ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1SC(F)(F)F

Technology Process of 2-(Trifluoromethylthio)toluene

There total 12 articles about 2-(Trifluoromethylthio)toluene 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: 65.0%

ortho-methylphenyl iodide (615-37-2) + Copper(I) trifluoromethanethiolate (3872-23-9) → 1-methyl-2-[(trifluoromethyl)thio]benzene (1736-75-0)

Guidance literature:

In various solvent(s); at 150 ℃; for 18h; on alumina support;

DOI:10.1016/S0022-1139(00)80437-6

Reference yield: 55.0%

(trifluoromethyl)trimethylsilane (81290-20-2) + potassium o-tolyltrifluoroborate → 1-methyl-2-[(trifluoromethyl)thio]benzene (1736-75-0)

Guidance literature:

With potassium phosphate; 1,10-Phenanthroline; copper(I) thiocyanate; sulfur; silver carbonate; In N,N-dimethyl-formamide; toluene; at 70 ℃; for 20h; Inert atmosphere; Molecular sieve; Sealed tube;

DOI:10.1055/s-0035-1561565

Reference yield: 50.0%

(dppf)Ni(o-tol)Cl + tetramethylammonium trifluoromethanethiolate → 1-methyl-2-[(trifluoromethyl)thio]benzene (1736-75-0)

Guidance literature:

With cyclo-octa-1,5-diene; In toluene; at 45 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jacs.5b00538

upstream raw materials:

ortho-methylphenyl iodide

Copper(I) trifluoromethanethiolate

trifluoromethyl-sulfenyl acetate

toluene

Downstream raw materials:

1-methyl-2-((trifluoromethyl)sulfonyl)benzene