3-(Trifluoromethylthio)benzyl chloride

Base Information

• Chemical Name: 3-(Trifluoromethylthio)benzyl chloride
• CAS No.: 215732-90-4
• Molecular Formula: C8H6 Cl F3 S
• Molecular Weight: 226.65
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00380697
• Wikidata: Q82171103
• Mol file: 215732-90-4.mol

Synonyms:3-(Trifluoromethylthio)benzyl chloride;215732-90-4;1-(chloromethyl)-3-(trifluoromethylsulfanyl)benzene;(3-(chloromethyl)phenyl)(trifluoromethyl)sulfane;Benzene,1-(chloromethyl)-3-[(trifluoromethyl)thio]-;1-(chloromethyl)-3-[(trifluoromethyl)sulfanyl]benzene;SCHEMBL934510;DTXSID00380697;MFCD00792422;CS-0238297;EN300-1929075

Chemical Property of 3-(Trifluoromethylthio)benzyl chloride

Chemical Property:

• Vapor Pressure: 1.03mmHg at 25°C
• Refractive Index: 1.511
• Boiling Point: 183.8°Cat760mmHg
• Flash Point: 65°C
• PSA: 25.30000
• Density: 1.38g/cm³
• LogP: 4.03730
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.9830835
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

SG000530:1-Chloromethyl-3-trifluoromethylsulfanyl-benzene 98 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)SC(F)(F)F)CCl

Technology Process of 3-(Trifluoromethylthio)benzyl chloride

There total 2 articles about 3-(Trifluoromethylthio)benzyl chloride 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:

3-(trifluoromethylthio)benzoic acid (946-65-6) → 3-<(trifluoromethyl)thio>benzyl chloride (215732-90-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / LiAlH₄ / diethyl ether; tetrahydrofuran / 6 h / Heating

2: SOCl₂ / 18 h / 25 °C

With lithium aluminium tetrahydride; thionyl chloride; In tetrahydrofuran; diethyl ether;

DOI:10.1021/jm00350a012

Reference yield:

3-<(trifluoromethyl)thio>benzyl alcohol (82174-08-1) → 3-<(trifluoromethyl)thio>benzyl chloride (215732-90-4)

Guidance literature:

With thionyl chloride; at 25 ℃; for 18h;

DOI:10.1021/jm00350a012

Reference yield:

3-<(trifluoromethyl)thio>benzyl chloride (215732-90-4) → C18H19F6N3O4S4 (82173-96-4)

Guidance literature:

Multi-step reaction with 3 steps

1: NaI / ethanol; H₂O / 1.5 h / Heating

2: 57 percent / B₂H₆ / tetrahydrofuran / 17 h / 0 - 25 °C

3: 19 percent / imidodisulfuryl chloride, Et₃N / acetonitrile / 12 h / 25 °C

With bis(chlorosulfonyl)amine; triethylamine; sodium iodide; diborane; In tetrahydrofuran; ethanol; water; acetonitrile;

DOI:10.1021/jm00350a012

upstream raw materials:

3-<(trifluoromethyl)thio>benzyl alcohol

3-(trifluoromethylthio)benzoic acid

Downstream raw materials:

<3-<(trifluoromethyl)thio>phenyl>acetonitrile

C₁₈H₁₉F₆N₃O₄S₄

2-<3-<(trifluoromethyl)thio>phenyl>ethylamine

Refernces