4-(Trifluoromethylthio)benzyl bromide

Base Information

• Chemical Name: 4-(Trifluoromethylthio)benzyl bromide
• CAS No.: 21101-63-3
• Molecular Formula: C8H6BrF3S
• Molecular Weight: 271.101
• Hs Code.: 29309090
• European Community (EC) Number: 627-499-3
• DSSTox Substance ID: DTXSID40380696
• Wikidata: Q82171099
• Mol file: 21101-63-3.mol

Synonyms:21101-63-3;4-(Trifluoromethylthio)benzyl bromide;(4-(Bromomethyl)phenyl)(trifluoromethyl)sulfane;1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene;Benzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-;4-trifluoromethylthiobenzyl bromide;MFCD00129189;1-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene;1-Bromomethyl-4-trifluoromethylsulfanyl-benzene;SCHEMBL697792;Benzene,1-(bromomethyl)-4-[(trifluoromethyl)thio]-;DTXSID40380696;4(trifluoromethylthio)benzyl bromide;4-(trifluoromethylthio) benzyl bromide;AKOS005258330;AM62200;PS-9951;alpha-Bromo-4-trifluoromethylthiotoluene;alpha-Bromo-4-(trifluoromethylthio)toluene;4-(Trifluoromethylthio)benzyl bromide, 97%;FT-0616954;T2391;1-Bromomethyl-4-trifluoromethylsulfanylbenzene;1-(bromomethyl)-4-(trifluoromethylthio)benzene;EN300-1928790;A815138;J-013844;1-(bromomethyl)-4-[(trifluoromethyl)sulphanyl]benzene

Chemical Property of 4-(Trifluoromethylthio)benzyl bromide

Chemical Property:

• Vapor Pressure: 0.065mmHg at 25°C
• Melting Point: 53-57 °C(lit.)
• Refractive Index: 1.447
• Boiling Point: 199.5 °C at 760 mmHg
• Flash Point: 74.5 °C
• PSA: 25.30000
• Density: 1.63g/cm³
• LogP: 4.19340
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• Solubility.: soluble in Toluene
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 269.93257
• Heavy Atom Count: 13
• Complexity: 152

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(Trifluoromethylthio)benzyl Bromide >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CBr)SC(F)(F)F

Technology Process of 4-(Trifluoromethylthio)benzyl bromide

There total 4 articles about 4-(Trifluoromethylthio)benzyl bromide 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: 76.0%

4-trifluoromethylthiotoluene (352-68-1) → 4-(trifluoromethylthio)benzyl bromide (21101-63-3)

Guidance literature:

With bromine; In tetrachloromethane; for 0.5h; Heating; Irradiation;

Reference yield:

N-Bromosuccinimide (128-08-5) + para-chlorotoluene (106-43-4) + 4-trifluoromethylthiotoluene (352-68-1) + aluminum isopropoxide (555-31-7) → 4-(trifluoromethylthio)benzyl bromide (21101-63-3)

Guidance literature:

With sulfuric acid; azobisisobutyronitrile; magnesium; In tetrahydrofuran; tetrachloromethane; Trifluoromethylsulfenyl chloride;

Reference yield:

4-tolylmagnesium chloride (696-61-7) → 4-(trifluoromethylthio)benzyl bromide (21101-63-3)

Guidance literature:

Multi-step reaction with 2 steps

2: NBS / CCl₄ / Heating

With N-Bromosuccinimide; In tetrachloromethane;

DOI:10.1021/jm960444z

upstream raw materials:

4-trifluoromethylthiotoluene

4-tolylmagnesium chloride

N-Bromosuccinimide

para-chlorotoluene

Downstream raw materials:

1-(bromomethyl)-4-(trifluoromethylsulfonyl)benzene

Refernces

• 1、 -. "Heterocyclic pesticidal compounds". . . Retrieved 2008/06/13.
• 2、 Kolycheva, M. T.,Yagupol'skii, Yu. L.,Gerus, I. I.,Godunova, L. F.,Kukhar, V. P.. "FLUORINE-CONTAINING AMINO ACIDS. VII. POLYFLUOROALKOXY AND POLYFLUOROMETHYLTHIO DERIVATIVES OF PHENYLALANINE". . p. 1174 - 1179. Retrieved 2007/10/02.