2,3,5,6-Tetrafluorophenyl isothiocyanate

Base Information

• Chemical Name: 2,3,5,6-Tetrafluorophenyl isothiocyanate
• CAS No.: 20925-31-9
• Molecular Formula: C₇HCl₄NS
• Molecular Weight: 272.97
• Hs Code.: 2930909090
• European Community (EC) Number: 671-364-1
• DSSTox Substance ID: DTXSID80175083
• Mol file: 20925-31-9.mol

Synonyms:2,3,5,6-Tetrafluorophenyl isothiocyanate;207981-49-5;20925-31-9;1,2,4,5-Tetrafluoro-3-isothiocyanatobenzene;Benzonitrile, 2,3,5,6-tetrachloro-4-mercapto-;Benzene, 1,2,4,5-tetrafluoro-3-isothiocyanato-;C7HF4NS;1,2,4,5-tetrakis(fluoranyl)-3-isothiocyanato-benzene;SCHEMBL1457358;DTXSID80175083;MFCD00041043;AKOS015853329;FS-5001;FT-0609432;FT-0676249;Benzonitrile,2,3,5,6-tetrachloro-4-mercapto-;1,2,4,5-Tetrafluoro-3-isothiocyanatobenzene #;A814918;A815025

Chemical Property of 2,3,5,6-Tetrafluorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.113mmHg at 25°C
• Melting Point: 213-214 °C
• Refractive Index: 1.558
• Boiling Point: 98°C 22mm 228.1 °C at 760 mmHg
• PKA: 2.07±0.50(Predicted)
• Flash Point: 91.8 °C
• PSA: 44.45000
• Density: 1.46 g/cm³
• LogP: 2.97730
• Storage Temp.: Keep Cold
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 206.97658286
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

2,3,5,6-TETRAFLUOROPHENYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:
• Hazard Codes: T
• Statements: 23/24/25-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,3,5,6-Tetrafluorophenyl isothiocyanate

There total 2 articles about 2,3,5,6-Tetrafluorophenyl 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:

pentachlorobenzonitrile (20925-85-3) → 2,3,5,6-Tetrachlor-4-mercapto-benzonitril (20925-31-9)

Guidance literature:

With pyridine; hydrogen sulfide; triethylamine;

DOI:10.1021/jm00207a013

Reference yield:

→ 2,3,5,6-Tetrachlor-4-mercapto-benzonitril (20925-31-9)

Guidance literature:

Pentachlorbenzonitril, H2S;

Reference yield:

1-Bromo-3-phenylpropane (637-59-2) + 2,3,5,6-Tetrachlor-4-mercapto-benzonitril (20925-31-9) → 2,3,5,6-Tetrachloro-4-(3-phenyl-propane-1-sulfonyl)-benzonitrile (56916-63-3)

Guidance literature:

Multistep reaction; (i) NaOMe, (ii) /BRN= 2205527/, (iii) aq. H₂O₂, AcOH;

DOI:10.1021/jm00207a013

upstream raw materials:

pentachlorobenzonitrile

Downstream raw materials:

4-(Butane-1-sulfonyl)-2,3,5,6-tetrachloro-benzonitrile

2,3,5,6-Tetrachloro-4-(4-chloro-butane-1-sulfonyl)-benzonitrile

2,3,5,6-Tetrachloro-4-(pentane-1-sulfonyl)-benzonitrile

2,3,5,6-Tetrachloro-4-(hexane-1-sulfonyl)-benzonitrile

Refernces