2,6-Dichloro-3-nitrobenzonitrile

Base Information

• Chemical Name: 2,6-Dichloro-3-nitrobenzonitrile
• CAS No.: 5866-98-8
• Molecular Formula: C7H2Cl2N2O2
• Molecular Weight: 217.011
• Hs Code.: 2926909090
• European Community (EC) Number: 678-753-5
• DSSTox Substance ID: DTXSID80403535
• Nikkaji Number: J1.811.252C
• Wikidata: Q72467071
• Mol file: 5866-98-8.mol

Synonyms:2,6-dichloro-3-nitrobenzonitrile;5866-98-8;MFCD00051513;Benzonitrile, 2,?6-?dichloro-?3-?nitro-;2,6-dichloro-3-nitrobenzenecarbonitrile;Benzonitrile, 2,6-dichloro-3-nitro-;SCHEMBL894816;DTXSID80403535;NSKVWZIEYFSHIM-UHFFFAOYSA-N;2,6-dichloro-3-nitro-benzonitrile;AMY28359;AKOS005070732;PB48301;SY035368;CS-0099432;FT-0610568;I11183;EN300-6740291;5W-0330;A831973;J-507422

Chemical Property of 2,6-Dichloro-3-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 7.9E-05mmHg at 25°C
• Melting Point: 160.5 °C
• Refractive Index: 1.615
• Boiling Point: 341.7 °C at 760 mmHg
• Flash Point: 160.5 °C
• PSA: 69.61000
• Density: 1.61 g/cm³
• LogP: 3.29648
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.9493327
• Heavy Atom Count: 13
• Complexity: 257

Purity/Quality:

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

2,6-Dichloro-3-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,6-Dichloro-3-nitrobenzonitrile

There total 8 articles about 2,6-Dichloro-3-nitrobenzonitrile 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:

2,6-dichloro-3-nitrobenzaldehyde (5866-97-7) → 2,6-dichloro-3-nitrobenzonitrile (5866-98-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydroxylamine hydrochloride / dimethyl sulfoxide / 3 h / 20 °C / Large scale

2.1: triethylamine / dichloromethane / 0.08 h / 0 - 5 °C / Large scale

2.2: 15 - 20 °C / Large scale

With hydroxylamine hydrochloride; triethylamine; In dichloromethane; dimethyl sulfoxide;

Reference yield:

2,6-dichloro-3-nitrobenzaldehyde oxime → 2,6-dichloro-3-nitrobenzonitrile (5866-98-8)

Guidance literature:

2,6-dichloro-3-nitrobenzaldehyde oxime; With triethylamine; In dichloromethane; at 0 - 5 ℃; for 0.0833333h; Large scale;

With methanesulfonyl chloride; In dichloromethane; at 15 - 20 ℃; Large scale;

Reference yield:

2,6-dichloro-3-nitrobenzaldehyde (5866-97-7) → 2,6-dichloro-3-nitrobenzonitrile (5866-98-8) + 2,6-dichloro-3-nitrobenzaldehyde oxime

Guidance literature:

With hydroxylamine hydrochloride; In dimethyl sulfoxide; at 20 ℃; for 3h; Large scale;

upstream raw materials:

2,6-dichloro-3-nitro-benzaldehyde seqcis-oxime

acetic anhydride

2,6-dichlorobenzaldehyde

2,6-dichloro-3-nitrobenzaldehyde

Downstream raw materials:

6-Chloro-2-(2-hydroxy-ethylamino)-3-nitro-benzonitrile

2-benzylamino-6-chloro-3-nitro-benzonitrile

4-chloro-7-nitro-1H-indazol-3-amine

Refernces

• 1、 -. "INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION". . . Retrieved 2021/04/17.
• 2、 -. "INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION". . . Retrieved 2021/04/10.