3-(Trifluoromethylthio)bromobenzene

Base Information

• Chemical Name: 3-(Trifluoromethylthio)bromobenzene
• CAS No.: 2252-45-1
• Molecular Formula: C7H4BrF3S
• Molecular Weight: 257.074
• Hs Code.: 2930909090
• European Community (EC) Number: 671-803-7
• DSSTox Substance ID: DTXSID40371307
• Nikkaji Number: J2.424.792I
• Wikidata: Q72513534
• Mol file: 2252-45-1.mol

Synonyms:2252-45-1;3-(TRIFLUOROMETHYLTHIO)BROMOBENZENE;(3-Bromophenyl)(trifluoromethyl)sulfane;3-Bromophenyl trifluoromethyl sulfide;1-bromo-3-[(trifluoromethyl)sulfanyl]benzene;1-bromo-3-(trifluoromethylsulfanyl)benzene;Benzene, 1-bromo-3-[(trifluoromethyl)thio]-;MFCD00236348;3-bromo-1-(trifluoromethylthio)benzene;3-Bromophenyl trifluoromethylsulfide;3-trifluoromethylthio-1-bromobenzene;1-bromo-3-trifluoromethylsulfanyl-benzene;1-bromo-3-trifluoromethylthiobenzene;C7H4BrF3S;SCHEMBL1335305;DTXSID40371307;3-Bromophenyltrifluoromethyl sulfide;BBL101393;STL555189;AKOS005258333;CS-W021087;(Trifluoromethyl)(3-bromophenyl) sulfide;DS-17650;FT-0634167;EN300-1698836

Chemical Property of 3-(Trifluoromethylthio)bromobenzene

Chemical Property:

• Refractive Index: 1.5117 (589.3 nm 25℃)
• Boiling Point: 161.2 °C at 760 mmHg
• Flash Point: 51.3 °C
• PSA: 25.30000
• Density: 1.71 g/cm³
• LogP: 4.06100
• Storage Temp.: Sealed in dry,Room Temperature
• Sensitive.: Stench
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.91692
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

98%min ^*data from raw suppliers

(3-Bromophenyl)trifluoromethyl)sulfane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Trifluoromethylthio)bromobenzene

There total 11 articles about 3-(Trifluoromethylthio)bromobenzene 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: 82.0%

Togni's reagent (887144-97-0) + 3-Bromothiophenol (6320-01-0) → 1-bromo-3-[(trifluoromethyl)sulfanyl]benzene (2252-45-1)

Guidance literature:

In dichloromethane;

DOI:10.1002/anie.200603497

Reference yield: 61.0%

1-bromo-3-[(3-bromobenzenesulfonyl)sulfanyl]benzene + (trifluoromethyl)trimethylsilane (81290-20-2) → 1-bromo-3-[(trifluoromethyl)sulfanyl]benzene (2252-45-1)

Guidance literature:

With sodium acetate; In dimethyl sulfoxide; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02235

Reference yield: 48.0%

S-(trifluoromethyl) 4-difluorobenzenesulfonothioate + 1-(3-bromophenyl)-2-(methylsulfonyl)diazene → 1-bromo-3-[(trifluoromethyl)sulfanyl]benzene (2252-45-1)

Guidance literature:

In 1,2-dichloro-ethane; at 20 ℃; for 36h; Irradiation;

DOI:10.1021/acs.joc.0c02669

upstream raw materials:

Trichlormethyl-<3-brom-phenyl>-sulfid

Togni's reagent

3-Bromothiophenol

bromobenzene

Downstream raw materials:

N-(m-trifluoromethylthio-phenyl)-piperazine

[3-(trifluoromethylthio)phenyl]boronic acid

1-bromo-3-[(trifluoromethyl)sulfonyl]benzene

phenyl-(3-trifluoromethylsulfanyl-phenyl)-amine

Refernces

• 1、 -. "DOCK1-INHIBITING COMPOUND AND USE THEREOF". . . Retrieved 2021/10/07.
• 2、 Luo, Ziwei,Yang, Xinkan,Tsui, Gavin Chit. "Perfluoroalkylation of Thiosulfonates: Synthesis of Perfluoroalkyl Sulfides". supporting information. p. 6155 - 6159. Retrieved 2020/07/30.