2-Bromo-4-fluorothioanisole

Base Information

• Chemical Name: 2-Bromo-4-fluorothioanisole
• CAS No.: 91524-70-8
• Molecular Formula: C7H6 Br F S
• Molecular Weight: 221.093
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50449682
• Mol file: 91524-70-8.mol

Synonyms:2-Bromo-4-fluorothioanisole;91524-70-8;(2-Bromo-4-fluorophenyl)(methyl)sulfane;2-bromo-4-fluoro-1-methylsulfanylbenzene;C7H6BrFS;2-bromo-4-fluoro-1-methylsulfanyl-benzene;2-bromo-4-fluoro-1-(methylsulfanyl)benzene;SCHEMBL2714643;DTXSID50449682;XQGBAFLNAQHQNY-UHFFFAOYSA-N;BBL104064;GEO-04054;MFCD09801042;STL557878;AKOS015835307;2-Bromo-4-fluoro-1-(methylthio)benzene;AC-30574;AS-39203;CS-0186041;A860338

Chemical Property of 2-Bromo-4-fluorothioanisole

Chemical Property:

• PSA: 25.30000
• LogP: 3.31010
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 219.93576
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

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

2-Bromo-4-fluorothioanisole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C=C(C=C1)F)Br

Technology Process of 2-Bromo-4-fluorothioanisole

There total 1 articles about 2-Bromo-4-fluorothioanisole 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:

2-bromo-4-fluoroaniline (1003-98-1) + cuprous methylmercaptide (4856-13-7) → 2-bromo-4-fluoro-1-(methylsulfanyl)benzene (91524-70-8)

Guidance literature:

With sulfuric acid; sodium nitrite; Yield given. Multistep reaction; 1.) H2O, 4 deg C, 2.) -> RT, 0.5 h;

Reference yield: 83.0%

2-bromo-4-fluoro-1-(methylsulfanyl)benzene (91524-70-8) → 4-fluoro-2-iodo-1-(methylsulfanyl)benzene

Guidance literature:

2-bromo-4-fluoro-1-(methylsulfanyl)benzene; With magnesium; In tetrahydrofuran; at 20 - 50 ℃; for 16h; Inert atmosphere;

With iodine; In tetrahydrofuran; at 0 - 20 ℃; for 2h; Inert atmosphere;

Reference yield: 52.0%

2-bromo-4-fluoro-1-(methylsulfanyl)benzene (91524-70-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 5-fluoro-2-(methylsulfanyl)benzaldehyde (160503-79-7)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -78 - -70 ℃; for 0.5h; Inert atmosphere;

upstream raw materials:

2-bromo-4-fluoroaniline

cuprous methylmercaptide

Downstream raw materials:

2-bromo-4-fluoro-1-(methylsulfonyl)benzene

5-fluoro-2-(methylsulfanyl)benzaldehyde

Refernces

• 1、 Baleja, James D.. "THE FACILE CONVERSION OF AROMATIC AMINES TO ARYLMETHYLSULFIDES WITH METHYLTHIOCOPPER". . p. 215 - 218. Retrieved 2007/10/02.