2-Bromo-4-fluorophenyl isothiocyanate

Base Information

• Chemical Name: 2-Bromo-4-fluorophenyl isothiocyanate
• CAS No.: 183995-72-4
• Molecular Formula: C7H3 Br F N S
• Molecular Weight: 232.076
• Hs Code.: 2930909899
• European Community (EC) Number: 671-968-5
• DSSTox Substance ID: DTXSID20371284
• Mol file: 183995-72-4.mol

Synonyms:2-Bromo-4-fluorophenyl isothiocyanate;175205-35-3;2-bromo-4-fluoro-1-isothiocyanatobenzene;183995-72-4;Benzene, 2-bromo-4-fluoro-1-isothiocyanato- (9CI);2-Bromo-4-fluorophenyl isothiocyanate, tech.;SCHEMBL3367043;DTXSID20371284;MFCD00673194;AKOS009159062;2,2,3,3,4-PENTACHLOROBIPHENYL;FT-0611454;2-bromanyl-4-fluoranyl-1-isothiocyanato-benzene;A811938

Chemical Property of 2-Bromo-4-fluorophenyl isothiocyanate

Chemical Property:

• PSA: 44.45000
• LogP: 3.32250
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.91536
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-4-fluorophenyl isothiocyanate tech ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)Br)N=C=S

Technology Process of 2-Bromo-4-fluorophenyl isothiocyanate

There total 2 articles about 2-Bromo-4-fluorophenyl isothiocyanate 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: 74.0%

4-fluorophenyl isothiocyanate (1544-68-9) → 2-bromo-4-fluoro-1-isothiocyanatobenzene (183995-72-4)

Guidance literature:

With 2,6-di-tert-butyl-4-methyl-phenol; copper(ll) bromide; In tetrahydrofuran; at 20 ℃; for 6h;

DOI:10.1007/s10562-017-2234-y

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 2-bromo-4-fluoroaniline (1003-98-1) → 2-bromo-4-fluoro-1-isothiocyanatobenzene (183995-72-4)

Guidance literature:

With sodium hydride; In 1,4-dioxane; mineral oil; at 20 ℃; for 29h; Reflux;

DOI:10.1039/c4gc02156h

Reference yield: 97.0%

2-bromo-4-fluoro-1-isothiocyanatobenzene (183995-72-4) + 2-(2-fluoro-4-hydroxyphenyl)-N-(4-fluorophenethyl)acetamide → 2-(2-fluoro-4-((6-fluorobenzo[d]thiazol-2-yl)oxy)phenyl)-N-(4-fluorophenethyl)acetamide

Guidance literature:

With copper(l) iodide; 1,10-Phenanthroline; potassium carbonate; In 1,4-dioxane; at 90 ℃; for 72h;

DOI:10.1021/acsmedchemlett.9b00330

upstream raw materials:

carbon disulfide

2-bromo-4-fluoroaniline

4-fluorophenyl isothiocyanate

Refernces

• 1、 Wen, Li-Rong,Li, Shou-Lei,Zhang, Jian,Li, Ming. "Convenient synthesis of benzo[4,5]thiazolo[2,3-c][1,2,4]triazoles with 1 mol% CuCl2·2H2O as catalyst in water". . p. 1581 - 1588. Retrieved 2015/03/18.