[(3,3,3-Trifluoropropyl)sulfanyl]benzene

Base Information

• Chemical Name: [(3,3,3-Trifluoropropyl)sulfanyl]benzene
• CAS No.: 102687-64-9
• Molecular Formula: C9H9F3S
• Molecular Weight: 206.232
• DSSTox Substance ID: DTXSID10542300
• Nikkaji Number: J434.245C
• Wikidata: Q82418914
• Mol file: 102687-64-9.mol

Synonyms:102687-64-9;[(3,3,3-Trifluoropropyl)sulfanyl]benzene;Benzene, [(3,3,3-trifluoropropyl)thio]-;3,3,3-trifluoropropylsulfanylbenzene;SCHEMBL776637;DTXSID10542300;ZLBWLAAFXZPFKH-UHFFFAOYSA-N

Chemical Property of [(3,3,3-Trifluoropropyl)sulfanyl]benzene

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 206.03770595
• Heavy Atom Count: 13
• Complexity: 138

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCCC(F)(F)F

Technology Process of [(3,3,3-Trifluoropropyl)sulfanyl]benzene

There total 2 articles about [(3,3,3-Trifluoropropyl)sulfanyl]benzene 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: 100.0%

1,1,1-trifluoro-3-iodopropane (460-37-7,71215-70-8) + thiophenol (108-98-5) → Phenyl 3,3,3-trifluoropropyl sulfide (102687-64-9)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃;

DOI:10.1021/jo00036a037

Reference yield: 80.0%

4-dimethylamino-1-(trifluoromethyl)-sulfonylpyridin-1-ium trifluoromethanesulfonate + phenylthioethylene (1822-73-7) → Phenyl 3,3,3-trifluoropropyl sulfide (102687-64-9)

Guidance literature:

With fac-tris(2-phenylpyridinato-N,C₂')iridium(III); diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; phenylsilane; In 2,2,2-trifluoroethanol; acetonitrile; at 20 ℃; Schlenk technique; Irradiation; Inert atmosphere;

DOI:10.1021/acs.orglett.1c03630

Reference yield: 81.0%

Phenyl 3,3,3-trifluoropropyl sulfide (102687-64-9) → phenyl 3,3,3-trifluoropropyl sulfoxide (139732-09-5)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 ℃; for 1h;

DOI:10.1021/jo00036a037

upstream raw materials:

1,1,1-trifluoro-3-iodopropane

thiophenol

phenylthioethylene

Downstream raw materials:

(3,3,3-Trifluoro-1-methoxy-propylsulfanyl)-benzene

(E)-((3,3,3-trifluoroprop-1-en-1-yl)sulfonyl)benzene

phenyl 3,3,3-trifluoropropyl sulfoxide

3,3,3-trifluoro-1-(phenylthio)propyl acetate