4-Bromo-2-fluorophenylisothiocyanate

Base Information

• Chemical Name: 4-Bromo-2-fluorophenylisothiocyanate
• CAS No.: 81171-71-3
• Molecular Formula: C7H3BrFNS
• Molecular Weight: 232.076
• Hs Code.: 2930909090
• European Community (EC) Number: 671-352-6
• DSSTox Substance ID: DTXSID60373686
• Nikkaji Number: J2.244.739D
• Mol file: 81171-71-3.mol

Synonyms:4-Bromo-2-fluorophenylisothiocyanate;81171-71-3;4-bromo-2-fluoro-1-isothiocyanatobenzene;4-Bromo-2-fluorophenyl isothiocyanate;2-fluoro-4-bromophenyl isothiocyanate;4-BROMO-2-FLUOROPHENYLISOTHIOCYANATE 96;SCHEMBL1095141;DTXSID60373686;PWOPDCSAVIMSPX-UHFFFAOYSA-N;GEO-00453;MFCD02683533;4-bromo-2-fluoro-phenylisothiocyanate;AKOS000212451;AT23115;4-bromo-2-fluoro-1-isothio-cyanatobenzene;4-bromo-2-fluoro-1-isothiocyanato-benzene;4-Bromo-2-fluorophenylisothiocyanate, 96%

Chemical Property of 4-Bromo-2-fluorophenylisothiocyanate

Chemical Property:

• Vapor Pressure: 0.00712mmHg at 25°C
• Melting Point: 37-42oC(lit.)
• Boiling Point: 278.6oC at 760 mmHg
• Flash Point: 230 °F
• PSA: 44.45000
• Density: 1.59g/cm3
• 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:

99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)F)N=C=S

Technology Process of 4-Bromo-2-fluorophenylisothiocyanate

There total 5 articles about 4-Bromo-2-fluorophenylisothiocyanate 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: 98.0%

thiophosgene (463-71-8) + 4-bromo-2-fluoroaniline (367-24-8) → 4-bromo-2-fluoro-1-isothiocyanato-benzene (81171-71-3)

Guidance literature:

With sodium carbonate; In chloroform; at 20 ℃;

DOI:10.1016/j.bmcl.2011.10.069

Reference yield: 87.33%

carbon disulfide (75-15-0,12122-00-8) + 4-bromo-2-fluoroaniline (367-24-8) → 4-bromo-2-fluoro-1-isothiocyanato-benzene (81171-71-3)

Guidance literature:

carbon disulfide; 4-bromo-2-fluoroaniline; With 1,4-diaza-bicyclo[2.2.2]octane; In ethanol; at 20 ℃; for 15h;

With bis(trichloromethyl) carbonate; In dichloromethane; at -5 - 40 ℃; Inert atmosphere; Reflux;

Reference yield: 70.0%

→ 4-bromo-2-fluoro-1-isothiocyanato-benzene (81171-71-3)

Guidance literature:

With potassium carbonate; In water; at 20 ℃;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 0 ℃; for 0.5h;

upstream raw materials:

thiophosgene

4-bromo-2-fluoroaniline

C₇H₅BrFNS₂*C₆H₁₂N₂

carbon disulfide

Downstream raw materials:

N-(4-bromo-2-fluorophenyl)-N-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]amine

4'-bromo-2'-fluoro-2-oxocyclohexane-1-thiocarboxanilide