1,4-Dichloro-2-isocyanobenzene

Base Information

• Chemical Name: 1,4-Dichloro-2-isocyanobenzene
• CAS No.: 245539-10-0
• Molecular Formula: C7H3 Cl2 N
• Molecular Weight: 172.014
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70374200
• Nikkaji Number: J1.135.555B
• Wikidata: Q82162708
• Mol file: 245539-10-0.mol

Synonyms:1,4-dichloro-2-isocyanobenzene;245539-10-0;1,4-dichloro-2-isocyano-benzene;2,5-Dichlorophenylisocyanide;2,5-Dichlorophenyl isocyanide;(2,5-Dichlorophenyl) isocyanide;DTXSID70374200;VJA53910;BBL020975;MFCD02664598;STK893681;AKOS001476741;2,5-Dichlorophenylisocyanide, AldrichCPR;BS-22103;EN300-1177015

Chemical Property of 1,4-Dichloro-2-isocyanobenzene

Chemical Property:

• PSA: 0.00000
• LogP: 2.77490
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 170.9642545
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

1,4-dichloro-2-isocyanobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,4-Dichloro-2-isocyanobenzene

There total 3 articles about 1,4-Dichloro-2-isocyanobenzene 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: 90.0%

2,5-Dichlor-phenylisocyanid-dichlorid (2666-69-5) → 1-isocyano-2,5-dichlorobenzene (245539-10-0)

Guidance literature:

With lithium perchlorate; In N,N-dimethyl-formamide; at 15 ℃; Electrolysis;

DOI:10.1016/S0040-4020(99)00509-8

Reference yield: 84.0%

N-(2,5-dichlorophenyl)formamide (6639-55-0) → 1-isocyano-2,5-dichlorobenzene (245539-10-0)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; for 0.0666667h; Cooling with ice; Green chemistry;

DOI:10.1039/d0gc02722g

Reference yield:

2,5 dichloroaniline (95-82-9) → 1-isocyano-2,5-dichlorobenzene (245539-10-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium formate / 20 °C

2: trichlorophosphate; triethylamine / tetrahydrofuran / 1.58 h / -5 °C / Inert atmosphere

With sodium formate; triethylamine; trichlorophosphate; In tetrahydrofuran;

DOI:10.1016/j.bmc.2021.116592

upstream raw materials:

2,5-Dichlor-phenylisocyanid-dichlorid

N-(2,5-dichlorophenyl)formamide

2,5 dichloroaniline

Downstream raw materials:

chromium (III) ion

N-[1-(1H-benzotriazol-1-yl)-2-(N-methylanilino)ethylidene]-2,5-dichloroaniline

N-[1-(1H-benzotriazol-1-yl)-2-morpholinoethylidene]-2,5-dichloroaniline