4-Chloro-3-nitrophenyl isothiocyanate

Base Information

• Chemical Name: 4-Chloro-3-nitrophenyl isothiocyanate
• CAS No.: 127142-66-9
• Molecular Formula: C7H3ClN2O2S
• Molecular Weight: 214.63
• Hs Code.: 2930909090
• European Community (EC) Number: 671-000-1
• DSSTox Substance ID: DTXSID20155440
• Mol file: 127142-66-9.mol

Synonyms:4-Chloro-3-nitrophenyl isothiocyanate;127142-66-9;1-Chloro-4-isothiocyanato-2-nitrobenzene;Benzene, 1-chloro-4-isothiocyanato-2-nitro-;SCHEMBL1457185;DTXSID20155440;MFCD00041236;AKOS017345227;MS-22002;4-CHLORO-3-NITROPHENylisoTHIOCYANATE;1-Chloro-4-isothiocyanato-2-nitrobenzene #;FT-0618096;1-chloranyl-4-isothiocyanato-2-nitro-benzene;A805644

Chemical Property of 4-Chloro-3-nitrophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000172mmHg at 25°C
• Melting Point: 64 °C
• Refractive Index: 1.651
• Boiling Point: 340.2 °C at 760 mmHg
• Flash Point: 159.6 °C
• PSA: 90.27000
• Density: 1.48 g/cm³
• LogP: 3.50570
• Sensitive.: Moisture Sensitive
• XLogP3: 3.7
• 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

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

Safty Information:

• Pictogram(s): R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system a
• Hazard Codes: R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system a
• Statements: R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system a
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=S)[N+](=O)[O-])Cl

Technology Process of 4-Chloro-3-nitrophenyl isothiocyanate

There total 1 articles about 4-Chloro-3-nitrophenyl 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:

4-Chloro-3-nitroaniline (635-22-3) + thiophosgene (463-71-8) → 1-chloro-4-isothiocyanato-2-nitrobenzene (127142-66-9)

Guidance literature:

With sodium hydrogencarbonate; In acetone; at 0 ℃;

Reference yield: 99.0%

1-chloro-4-isothiocyanato-2-nitrobenzene (127142-66-9) → N-(4-chloro-3-nitrophenyl)thiourea (373601-07-1)

Guidance literature:

With ammonia; In 1,2-dimethoxyethane;

DOI:10.1055/s-0031-1290963

Reference yield: 97.0%

1-chloro-4-isothiocyanato-2-nitrobenzene (127142-66-9) + methyl 2-pyridyl ketone thiocarbonohydrazone (96699-87-5) → C15H14ClN7O2S2 (127142-58-9)

Guidance literature:

In N,N-dimethyl-formamide; for 0.5h; Ambient temperature;

DOI:10.1021/jm00090a022

upstream raw materials:

4-Chloro-3-nitroaniline

thiophosgene

Downstream raw materials:

C₁₅H₁₄ClN₇O₂S₂

2-(4-chloro-3-nitro-phenylthiocarbamoyl)-2-cyano-acetamide

C₁₄H₁₂ClN₃O₃S

C₁₆H₁₅ClN₂O₄S

Refernces