[(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene

Base Information

• Chemical Name: [(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene
• CAS No.: 940881-02-7
• Molecular Formula: C10H9F3S
• Molecular Weight: 218.2386696
• DSSTox Substance ID: DTXSID30587354
• Nikkaji Number: J2.844.778G,J2.454.686A
• Wikidata: Q82479762

Synonyms:[(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene;940881-02-7;1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene;(E)-p-tolyl(3,3,3-trifluoroprop-1-en-1-yl)sulfane;SCHEMBL7925360;DTXSID30587354;XUOIOTQFOOCXAQ-VOTSOKGWSA-N;1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene;AKOS015950444;(?-Trifluoromethyl)vinyl tolyl sulfide 85/15 E/Z;J-502066;(beta-Trifluoromethyl)vinyl tolyl sulfide 85/15 E/Z

Chemical Property of [(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene

Chemical Property:

• Vapor Pressure: 0.0136mmHg at 25°C
• Boiling Point: 267.2°C at 760 mmHg
• Flash Point: 115.4°C
• Density: 1.22g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.03770595
• Heavy Atom Count: 14
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC=CC(F)(F)F
• Isomeric SMILES: CC1=CC=C(C=C1)S/C=C/C(F)(F)F

Technology Process of [(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene

There total 3 articles about [(3,3,3-Trifluoro-1-propen-1-yl)thio]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: 95.0%

(Z)-1-(p-tolylthio)-3,3,3-trifluoroprop-1-en-2-yl trifluoromethanesulfonate → (E)-1-(4-tolylthio)-3,3,3-trifluoroprop-1-ene (940881-02-7)

Guidance literature:

With triethylsilane; palladium diacetate; triphenylphosphine; In dimethyl sulfoxide; at 25 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/c7ob00970d

Reference yield: 74.0%

2-bromo-3,3,3-trifluoropropene (1514-82-5) + para-thiocresol (106-45-6) → (E)-1-(4-tolylthio)-3,3,3-trifluoroprop-1-ene (940881-02-7) + C10H9F3S

Guidance literature:

With potassium hydroxide; In ethanol; at 0 - 20 ℃;

DOI:10.1016/j.tetlet.2007.03.105

Reference yield:

(E)-(3,3,3-trifluoro-1-(p-tolylthio)prop-1-enyl)trimethylsilane (940881-11-8) → (E)-1-(4-tolylthio)-3,3,3-trifluoroprop-1-ene (940881-02-7)

Guidance literature:

With tetrabutyl ammonium fluoride; acetic acid; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.tet.2009.01.097

upstream raw materials:

2-bromo-3,3,3-trifluoropropene

para-thiocresol

(E)-(3,3,3-trifluoro-1-(p-tolylthio)prop-1-enyl)trimethylsilane

Downstream raw materials:

(E)-(4,4,4-trifluoro-2-(p-tolylthio)but-2-enyl)trimethylsilane

(E)-4,4,4-trifluoro-1-p-tolyl-2-(p-tolylthio)but-2-en-1-one

(E)-(3,3,3-trifluoro-1-(p-tolylthio)prop-1-enyl)trimethylsilane

(E)-triethyl(3,3,3-trifluoro-1-(p-tolylthio)prop-1-enyl)-silane

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