3-Chloro-4-thiocyanatoaniline

Base Information

• Chemical Name: 3-Chloro-4-thiocyanatoaniline
• CAS No.: 3226-46-8
• Molecular Formula: C7H5ClN2S
• Molecular Weight: 184.649
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID30538604
• Nikkaji Number: J843.471I
• Wikidata: Q82414047
• Mol file: 3226-46-8.mol

Synonyms:3-Chloro-4-thiocyanatoaniline;3226-46-8;(4-amino-2-chlorophenyl) thiocyanate;4-Amino-2-chlorophenyl thiocyanate;[(4-AMINO-2-CHLOROPHENYL)SULFANYL]FORMONITRILE;3-chloro-4-thiocyanoaniline;SCHEMBL11874781;DTXSID30538604;MFCD07613584;AKOS000108577;BS-23094;CS-0211148

Chemical Property of 3-Chloro-4-thiocyanatoaniline

Chemical Property:

• Melting Point: 60-61 °C
• Boiling Point: 319.1±32.0 °C(Predicted)
• PKA: 1.88±0.10(Predicted)
• PSA: 75.11000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 3.07658
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 183.9861970
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-4-thiocyanatoaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)Cl)SC#N

Technology Process of 3-Chloro-4-thiocyanatoaniline

There total 5 articles about 3-Chloro-4-thiocyanatoaniline 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: 85.0%

ammonium thiocyanate + 3-chloro-aniline (108-42-9) → 3-chloro-4-thiocyanatoaniline (3226-46-8)

Guidance literature:

With air; Ag/TiO₂ nanotubes; In acetonitrile; at 20 ℃; for 20h; regioselective reaction; Irradiation; Green chemistry;

DOI:10.1039/c8nj03128b

Reference yield: 77.0%

ammonium thiocyanate (1147550-11-5) + 3-chloro-aniline (108-42-9) → 3-chloro-4-thiocyanatoaniline (3226-46-8)

Guidance literature:

With air; alizarine red S-sensitized TiO₂; In acetonitrile; at 25 ℃; for 20h; regioselective reaction; Irradiation; Green chemistry;

DOI:10.1039/c9cy02268f

Reference yield: 65.0%

ammonium thiocyanate + 3-chloro-aniline (108-42-9) → 3-chloro-4-thiocyanatoaniline (3226-46-8)

Guidance literature:

With iodine; In methanol; at 20 ℃; for 24h;

DOI:10.1016/j.bmcl.2015.11.015

upstream raw materials:

2-chloro-4-nitro-phenyl thiocyanate

ammonium thiocyanate

3-chloro-aniline

Downstream raw materials:

3'-Chlor-4'-thiocyanato(2,4,5-trichlorphenoxy)acetanilid

N-(4-Chlorobenzyliden)-3-chlor-4-thiocyanatoanilin

Cyclopropanecarboxylic acid (3-chloro-4-thiocyanato-phenyl)-amide

1-Phenyl-3-(3-chlor-4-isothiocyanatophenyl)harnstoff