S-(Trifluoroacetyl)-4-mercaptotoluene

Base Information

• Chemical Name: S-(Trifluoroacetyl)-4-mercaptotoluene
• CAS No.: 75072-07-0
• Molecular Formula: C9H7 F3 O S
• Molecular Weight: 220.215
• Hs Code.: 2930909090
• European Community (EC) Number: 691-369-2
• DSSTox Substance ID: DTXSID30382083
• Nikkaji Number: J1.478.153F
• Wikidata: Q82173386
• Mol file: 75072-07-0.mol

Synonyms:75072-07-0;S-(TRIFLUOROACETYL)-4-MERCAPTOTOLUENE;S-(4-methylphenyl) 2,2,2-trifluoroethanethioate;4-[(Trifluoroacetyl)thio]toluene;S-(4-Methylphenyl) trifluoroethanethioate;DTXSID30382083;p-Thiocresol, S-trifluoroacetyl-;MFCD03425987;AKOS025310457;PS-7859;S-p-tolyl 2,2,2-trifluoroethanethioate;S-(p-tolyl) 2,2,2-trifluoroethanethioate;FT-0641552;A838318;Trifluorothioacetic acid S-(4-methylphenyl) ester;2,2,2-trifluoro-1-[(4-methylphenyl)sulfanyl]ethan-1-one

Chemical Property of S-(Trifluoroacetyl)-4-mercaptotoluene

Chemical Property:

• Vapor Pressure: 0.167mmHg at 25°C
• Refractive Index: 1.503
• Boiling Point: 213.1°C at 760 mmHg
• Flash Point: 82.7°C
• PSA: 42.37000
• Density: 1.32g/cm³
• LogP: 3.17600
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 220.01697050
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

97% ^*data from raw suppliers

S-(Trifluoroacetyl)-4-mercaptotoluene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC(=O)C(F)(F)F

Technology Process of S-(Trifluoroacetyl)-4-mercaptotoluene

There total 4 articles about S-(Trifluoroacetyl)-4-mercaptotoluene 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: 91.0%

para-thiocresol (106-45-6) + trifluoroacetic anhydride (407-25-0) → S-(trifluoroacetyl)-p-methylthiophenol (75072-07-0)

Guidance literature:

potassium acetate; at -20 - 20 ℃; for 5h;

DOI:10.1021/ja005613q

Reference yield: 78.0%

p-toluenesulfonic acid monohydrate (6192-52-5) + trifluoroacetic anhydride (407-25-0) → S-(trifluoroacetyl)-p-methylthiophenol (75072-07-0) + para-thiocresol (106-45-6)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In dichloromethane; for 20h; Product distribution; Ambient temperature;

DOI:10.1016/S0040-4039(00)71380-3

Reference yield: 44.0%

sodium tosylate (657-84-1) + trifluoroacetic anhydride (407-25-0) → S-(trifluoroacetyl)-p-methylthiophenol (75072-07-0) + para-thiocresol (106-45-6)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In dichloromethane; for 19h; Product distribution; Ambient temperature;

DOI:10.1016/S0040-4039(00)71380-3

upstream raw materials:

p-toluenesulfonic acid monohydrate

trifluoroacetic anhydride

sodium tosylate

para-thiocresol

Downstream raw materials:

C₁₇H₂₁F₃OS

C₁₇H₂₁F₃OS

(E)-1,1,1-trifluoro-4-phenyl-3-buten-2-one

p-tolylthiolatocopper(I)