Benzene, 2-chloro-1-isothiocyanato-3-nitro-

Base Information

• Chemical Name: Benzene, 2-chloro-1-isothiocyanato-3-nitro-
• CAS No.: 77623-74-6
• Molecular Formula: C7H3ClN2O2S
• Molecular Weight: 214.632
• DSSTox Substance ID: DTXSID10460176
• Nikkaji Number: J2.116.633B
• Mol file: 77623-74-6.mol

Synonyms:77623-74-6;Benzene, 2-chloro-1-isothiocyanato-3-nitro-;SCHEMBL11065566;DTXSID10460176

Chemical Property of Benzene, 2-chloro-1-isothiocyanato-3-nitro-

Chemical Property:

• XLogP3: 3.8
• 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:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzene, 2-chloro-1-isothiocyanato-3-nitro-

There total 3 articles about Benzene, 2-chloro-1-isothiocyanato-3-nitro- 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: 98.0%

thiophosgene (463-71-8) + 2-chloro-3-nitroaniline (3970-41-0) → 2-chloro-1-isothiocyanato-3-nitrobenzene (77623-74-6)

Guidance literature:

In 1,4-dioxane;

DOI:10.1016/j.tetlet.2004.10.117

Reference yield:

1-chloro-2,6-dinitrobenzene (606-21-3) → 2-chloro-1-isothiocyanato-3-nitrobenzene (77623-74-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Fe; HOAc

2: 98 percent / dioxane

With iron; acetic acid; In 1,4-dioxane;

DOI:10.1016/j.tetlet.2004.10.117

Reference yield:

2,6-dinitroaniline (606-22-4) → 2-chloro-1-isothiocyanato-3-nitrobenzene (77623-74-6)

Guidance literature:

Multi-step reaction with 3 steps

1: NaNO₂; CuCl; H₂SO₄

2: Fe; HOAc

3: 98 percent / dioxane

With sulfuric acid; iron; acetic acid; copper(l) chloride; sodium nitrite; In 1,4-dioxane;

DOI:10.1016/j.tetlet.2004.10.117

upstream raw materials:

thiophosgene

2-chloro-3-nitroaniline

2,6-dinitroaniline

1-chloro-2,6-dinitrobenzene