4-Chlorophenyl isothiocyanate

Base Information

• Chemical Name: 4-Chlorophenyl isothiocyanate
• CAS No.: 2131-55-7
• Molecular Formula: C7H4ClNS
• Molecular Weight: 169.634
• Hs Code.: 29309090
• European Community (EC) Number: 218-358-3
• NSC Number: 20213
• DSSTox Substance ID: DTXSID70175577
• Nikkaji Number: J41.134E
• Mol file: 2131-55-7.mol

Synonyms:1-chloro-4-isothiocyanatobenzene;4-chlorophenyl isothiocyanate;p-chlorophenyl isothiocyanate;Sch 20350;Sch-20350

Chemical Property of 4-Chlorophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: light yellow crystalline mass
• Vapor Pressure: 0.0347mmHg at 25°C
• Melting Point: 42-44 °C(lit.)
• Refractive Index: 1.593
• Boiling Point: 250.235 °C at 760 mmHg
• Flash Point: 105.139 °C
• PSA: 44.45000
• Density: 1.218 g/cm³
• LogP: 3.07430
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.9752980
• Heavy Atom Count: 10
• Complexity: 146

Purity/Quality:

97% ^*data from raw suppliers

4-Chlorophenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24-36/37/38-42-42/43-23/24/25
• Safety Statements: 22-26-36/37/39-45-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=S)Cl
• Uses: 4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles.

Technology Process of 4-Chlorophenyl isothiocyanate

There total 62 articles about 4-Chlorophenyl 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: 94.0%

p-chlorophenyldithiocarbamic acid triethylamine salt (43009-19-4) → 4-Chlorophenyl isothiocyanate (2131-55-7)

Guidance literature:

With iodine; triethylamine; In acetonitrile; at 5 ℃; Cooling with ice;

DOI:10.1002/ejoc.200801270

Reference yield: 92.0%

4-chlorophenyldithiocarbamate sodium salt (89913-67-7) + N-phenyl-benzimidoyl chloride (4903-36-0) → 4-Chlorophenyl isothiocyanate (2131-55-7) + N-Phenylbenzothioamide (636-04-4)

Guidance literature:

In diethyl ether; 0 deg C to r.t.;

Reference yield: 92.0%

thiophosgene (463-71-8) + 4-chloro-aniline (106-47-8) → 4-Chlorophenyl isothiocyanate (2131-55-7)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 20 ℃; for 1h;

DOI:10.1080/10426507.2012.736897

upstream raw materials:

carbon disulfide

N-(4-chlorophenyl)-2,2,2-trifluoroacetamide

N-p-chlorophenyltriphenylphosphinimine

4-chlorobenzohydroximoyl chloride

Downstream raw materials:

aziridine-1-carbothioic acid-(4-chloro-anilide)

azetidine-1-carbothioic acid 4-chloro-anilide

piperidine-1-carbothioic acid-(4-chloro-anilide)

1-(4-chloro-phenyl)-3-(3-morpholin-4-yl-propyl)-thiourea