2,4,6-Trichlorophenyl isothiocyanate

Base Information

• Chemical Name: 2,4,6-Trichlorophenyl isothiocyanate
• CAS No.: 22134-07-2
• Molecular Formula: C7H2Cl3NS
• Molecular Weight: 238.525
• Hs Code.: 29291090
• European Community (EC) Number: 244-798-0
• UNII: QL8U86ANF3
• DSSTox Substance ID: DTXSID50176668
• Nikkaji Number: J285.442B
• Mol file: 22134-07-2.mol

Synonyms:2,4,6-Trichlorophenyl isothiocyanate;22134-07-2;1,3,5-Trichloro-2-isothiocyanatobenzene;Benzene, 1,3,5-trichloro-2-isothiocyanato-;2,4,6-TRICHLOROPHENylisoTHIOCYANATE;C7H2Cl3NS;EINECS 244-798-0;Benzene,1,3,5-trichloro-2-isothiocyanato-;Flunarizinedihydrochloride;QL8U86ANF3;SCHEMBL1457304;DTXSID50176668;AMY40691;GEO-02358;MFCD00041053;AKOS009156580;FS-3899;1,3,5-Trichloro-2-isothiocyanatobenzene #;Benzene, 1,3,5-trichloro-2-isothiocyanato;2,4,6-Trichlorophenyl isothiocyanate, 99%;FT-0609851;W-200230

Chemical Property of 2,4,6-Trichlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000475mmHg at 25°C
• Melting Point: 72-75 °C(lit.)
• Refractive Index: 1.633
• Boiling Point: 324.1 °C at 760 mmHg
• Flash Point: 149.8 °C
• PSA: 44.45000
• Density: 1.5 g/cm³
• LogP: 4.38110
• Storage Temp.: Keep Cold
• Sensitive.: Moisture Sensitive
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.897353
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

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

2,4,6-Trichlorophenylisothiocyanate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: Xi,T
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1Cl)N=C=S)Cl)Cl

Technology Process of 2,4,6-Trichlorophenyl isothiocyanate

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

→ 1,3,5-trichloro-2-isothiocyanatobenzene (22134-07-2)

Guidance literature:

2.4.6-Trichloroanilin, CSCl2;

Reference yield: 89.0%

C15H28NO2P (183995-00-8) + 1,3,5-trichloro-2-isothiocyanatobenzene (22134-07-2) → N-(2,4,6-trichlorophenyl)triisopropylphosphoniothiocarbonyl amide

Guidance literature:

In dichloromethane; for 600h;

DOI:10.1023/A:1009538620098

Reference yield: 88.0%

ethyl (1s,4s)-4-((5-amino-2-(((3S,4R)-3-methyltetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)amino)-1-methylcyclohexane-1-carboxylate + 1,3,5-trichloro-2-isothiocyanatobenzene (22134-07-2) → ethyl (1s,4s)-1-methyl-4-(2-(((3S,4R)-3-methyltetrahydro-2H-pyran-4-yl)amino)-8-((2,4,6-trichlorophenyl)amino)-9H-purin-9-yl)cyclohexane-1-carboxylate

Guidance literature:

ethyl (1s,4s)-4-((5-amino-2-(((3S,4R)-3-methyltetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)amino)-1-methylcyclohexane-1-carboxylate; 1,3,5-trichloro-2-isothiocyanatobenzene; In N,N-dimethyl-formamide; at 15 - 20 ℃; for 1.5h;

With diisopropyl-carbodiimide; In N,N-dimethyl-formamide; at 15 - 20 ℃; for 16h;

Downstream raw materials:

1-(2-Amino-ethyl)-3-(2,4,6-trichloro-phenyl)-thiourea

1-(8-amino-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-7-yl)-3-(2,4,6-trichloro-phenyl)-thiourea

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] 2,4,6-trichlorophenylthiocarbamate

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] 3-nitrobenzoyl(2,4,6-trichlorophenyl)thiocarbamate