2,4,5-Trichlorophenyl isothiocyanate

Base Information

• Chemical Name: 2,4,5-Trichlorophenyl isothiocyanate
• CAS No.: 23165-46-0
• Molecular Formula: C7H2Cl3NS
• Molecular Weight: 238.525
• Hs Code.: 29309090
• European Community (EC) Number: 245-471-5
• DSSTox Substance ID: DTXSID40177745
• Nikkaji Number: J318.420J
• Mol file: 23165-46-0.mol

Synonyms:2,4,5-Trichlorophenyl isothiocyanate;23165-46-0;1,2,4-Trichloro-5-isothiocyanatobenzene;Benzene, 1,2,4-trichloro-5-isothiocyanato-;2,4,5-Trichlorophenylisothiocyanate;EINECS 245-471-5;SCHEMBL1457091;L-Phenylalanineallylestertosylate;DTXSID40177745;MFCD00041052;AKOS003332086;FS-4943;1,2,4-Trichloro-5-isothiocyanatobenzene #;2,4,5-Trichlorophenyl isothiocyanate, 97%;FT-0609791;1,2,4-tris(chloranyl)-5-isothiocyanato-benzene;A816604;J-015019

Chemical Property of 2,4,5-Trichlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000323mmHg at 25°C
• Melting Point: 44-48 °C(lit.)
• Boiling Point: 142 °C
• Flash Point: 153.5°C
• PSA: 44.45000
• Density: 1.5g/cm³
• LogP: 4.38110
• 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: 205

Purity/Quality:

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

2,4,5-Trichlorophenyl isothiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-37/38-41-42/43
• Safety Statements: 36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,4,5-Trichlorophenyl isothiocyanate

There total 3 articles about 2,4,5-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:

carbon disulfide (75-15-0,12122-00-8) + 2,4,5-trichloroaniline (636-30-6) → (2,4,5-trichlorophenyl)isothiocyanate (23165-46-0)

Guidance literature:

carbon disulfide; 2,4,5-trichloroaniline; With 1,4-diaza-bicyclo[2.2.2]octane; at 20 ℃; for 12h;

With bis(trichloromethyl) carbonate; for 2h; Reflux;

DOI:10.1016/j.bmc.2009.02.051

Reference yield:

thiophosgene (463-71-8) + 2,4,5-trichloroaniline (636-30-6) → (2,4,5-trichlorophenyl)isothiocyanate (23165-46-0)

Guidance literature:

With chloroform; Verruehren einer waessr. Suspension;

Reference yield:

→ (2,4,5-trichlorophenyl)isothiocyanate (23165-46-0)

Guidance literature:

aus /BRN= 643032/ und Na2S;

upstream raw materials:

thiophosgene

2,4,5-trichloroaniline

carbon disulfide

Downstream raw materials:

1-(2,4,5-trichlorophenyl)thiourea

1-(2,4,5-trichlorophenyl)-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)thiourea

4-(2,4,5-trichlorophenyl)-3-thiosemicarbazide

8-(2,4,5-trichlorophenylamino)-9-cyclopentyl-2-(4-(4-methylpiperazin-1-yl)phenylamino)-9H-purine

Refernces