2,4,6-Trifluorophenyl isothiocyanate

Base Information

• Chemical Name: 2,4,6-Trifluorophenyl isothiocyanate
• CAS No.: 206761-91-3
• Molecular Formula: C₇H₂F₃NS
• Molecular Weight: 189.161
• Hs Code.: 2930909899
• European Community (EC) Number: 671-362-0
• DSSTox Substance ID: DTXSID40345503
• Mol file: 206761-91-3.mol

Synonyms:2,4,6-Trifluorophenyl isothiocyanate;206761-91-3;1,3,5-Trifluoro-2-isothiocyanatobenzene;Benzene, 1,3,5-trifluoro-2-isothiocyanato-;2,4,6-trifluorophenylisothiocyanate;SCHEMBL457203;DTXSID40345503;MFCD00041045;2,4,6-(trifluorophenyl)isothiocyanate;AKOS006227810;FS-4646;1,3,5-Trifluoro-2-isothiocyanatobenzene #;FT-0609872;1,3,5-tris(fluoranyl)-2-isothiocyanato-benzene;A814808

Chemical Property of 2,4,6-Trifluorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.234mmHg at 25°C
• Refractive Index: 1.578
• Boiling Point: 213.9 °C at 760 mmHg
• Flash Point: 83.1 °C
• PSA: 44.45000
• Density: 1.36g/cm³
• LogP: 2.83820
• Sensitive.: Moisture Sensitive
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 188.98600473
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99%, ^*data from raw suppliers

2,4,6-Trifluorophenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,6-Trifluorophenyl isothiocyanate

There total 1 articles about 2,4,6-Trifluorophenyl 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:

2,4,6-trifluoroaniline (363-81-5) + N,N-Dimethylthiocarbamoyl chloride (16420-13-6) → 1,3,5-trifluoro-2-isothiocyanatobenzene (206761-91-3)

Guidance literature:

In toluene; for 3h; Reflux;

DOI:10.1002/cmdc.201500304

Reference yield:

1-(2,6-difluoro-4-methoxyphenyl)-2-propanone + methylhydrazine (60-34-4) + 1,3,5-trifluoro-2-isothiocyanatobenzene (206761-91-3) → 4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)-1H-pyrazol-5 amine (1242015-79-7)

Guidance literature:

1-(2,6-difluoro-4-methoxyphenyl)-2-propanone; With potassium tert-butylate; In tetrahydrofuran; at 0 ℃; for 1h;

1,3,5-trifluoro-2-isothiocyanatobenzene; In tetrahydrofuran; at -10 ℃; for 1h;

methylhydrazine; With acetic acid; methyl iodide; In tetrahydrofuran; water; at 20 ℃; for 16h; Reflux;

Reference yield:

1,3,5-trifluoro-2-isothiocyanatobenzene (206761-91-3) → C17H11F3N6

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h

1.2: 1 h / 20 °C

1.3: 4 h / 20 °C

2.1: hydrazine hydrate / ethanol / Reflux

3.1: sodium acetate / melt / 0.33 - 0.42 h

With sodium acetate; sodium hydride; hydrazine hydrate; In melt; ethanol; N,N-dimethyl-formamide; mineral oil;

DOI:10.1002/cmdc.201500304

upstream raw materials:

2,4,6-trifluoroaniline

N,N-Dimethylthiocarbamoyl chloride

Downstream raw materials:

4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethyl-N-(2,4,6-trifluorophenyl)-1H-pyrazol-5 amine

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