2-Chloro-1-isothiocyanato-4-nitrobenzene

Base Information

• Chemical Name: 2-Chloro-1-isothiocyanato-4-nitrobenzene
• CAS No.: 23165-64-2
• Molecular Formula: C7H3ClN2O2S
• Molecular Weight: 214.632
• Hs Code.: 29309090
• European Community (EC) Number: 621-923-0
• DSSTox Substance ID: DTXSID70374023
• Nikkaji Number: J2.417.484K
• Mol file: 23165-64-2.mol

Synonyms:2-chloro-1-isothiocyanato-4-nitrobenzene;23165-64-2;2-Chloro-4-nitrophenyl isothiocyanate;Benzene,2-chloro-1-isothiocyanato-4-nitro-;Benzene, 2-chloro-1-isothiocyanato-4-nitro-;SCHEMBL1457247;DTXSID70374023;BBL037689;MFCD00041244;STK502630;AKOS005171068;FS-4690;FT-0611796;A816608

Chemical Property of 2-Chloro-1-isothiocyanato-4-nitrobenzene

Chemical Property:

• Vapor Pressure: 7.01E-05mmHg at 25°C
• Melting Point: 95-99 °C (lit.)
• Refractive Index: 1.651
• Boiling Point: 354.1 °C at 760 mmHg
• Flash Point: 167.9 °C
• PSA: 90.27000
• Density: 1.48g/cm³
• LogP: 3.50570
• Sensitive.: Moisture Sensitive
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 213.9603762
• Heavy Atom Count: 13
• Complexity: 249

Purity/Quality:

98%Min ^*data from raw suppliers

2-CHLORO-4-NITROPHENYL ISOTHIOCYANATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)N=C=S
• Uses: 2-Chloro-1-isothiocyanato-4-nitrobenzene is a useful intermediate in the synthesis of substituted thiocarboxamides, carboxamides and thioureas with potential anthelmintic and antimicrobial properties.

Technology Process of 2-Chloro-1-isothiocyanato-4-nitrobenzene

There total 2 articles about 2-Chloro-1-isothiocyanato-4-nitrobenzene 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: 85.6%

thiophosgene (463-71-8) + 2-Chloro-4-nitroaniline (121-87-9) → 2-chloro-4-nitrophenyl isothiocyanate (23165-64-2)

Guidance literature:

In acetone; for 4h; Ambient temperature;

Reference yield:

→ 2-chloro-4-nitrophenyl isothiocyanate (23165-64-2)

Guidance literature:

2-Chlor-4-nitro-anilin, CSCl2;

Reference yield: 86.0%

4-(adamantan-1-yl)-2-quinolinecarbohydrazide (824935-09-3) + 2-chloro-4-nitrophenyl isothiocyanate (23165-64-2) → N-(2-chloro-4-nitrophenyl)-2-{[4-(tricyclo[3.3.1.13,7]dec-1-yl)quinolin-2-yl]carbonyl}hydrazinecarbothioamide (1621608-19-2)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1016/j.ejmech.2014.07.100

upstream raw materials:

thiophosgene

2-Chloro-4-nitroaniline

Downstream raw materials:

4-Methyl-piperazine-1-carbothioic acid (2-chloro-4-nitro-phenyl)-amide

1-(1H-Benzoimidazol-2-yl)-3-(2-chloro-4-nitro-phenyl)-thiourea

4-Phenyl-piperazine-1-carbothioic acid (2-chloro-4-nitro-phenyl)-amide

4-Benzyl-piperazine-1-carbothioic acid (2-chloro-4-nitro-phenyl)-amide

Refernces