2-Chloro-1-(methylsulfanyl)-4-nitrobenzene

Base Information

• Chemical Name: 2-Chloro-1-(methylsulfanyl)-4-nitrobenzene
• CAS No.: 77146-55-5
• Molecular Formula: C7H6 Cl N O2 S
• Molecular Weight: 203.649
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30441725
• Nikkaji Number: J482.648E
• Wikidata: Q82258628
• Mol file: 77146-55-5.mol

Synonyms:2-chloro-1-(methylsulfanyl)-4-nitrobenzene;77146-55-5;2-CHLORO-4-NITROTHIOANISOLE;SCHEMBL5878921;DTXSID30441725;QHJSWRHNWKGUII-UHFFFAOYSA-N;3-Chloro-4-(methylthio)-1-nitrobenzene

Chemical Property of 2-Chloro-1-(methylsulfanyl)-4-nitrobenzene

Chemical Property:

• PSA: 71.12000
• LogP: 3.49330
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 202.9807773
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C=C(C=C1)[N+](=O)[O-])Cl

Technology Process of 2-Chloro-1-(methylsulfanyl)-4-nitrobenzene

There total 4 articles about 2-Chloro-1-(methylsulfanyl)-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: 49.0%

Santonox R (96-69-5) + sodium thiomethoxide (NaSMe) + 3-chloro-4-fluoronitrobenzene (350-30-1) → 2-chloro-1-(methylsulfanyl)-4-nitrobenzene (77146-55-5)

Guidance literature:

In N,N-dimethyl-formamide; pentane;

Reference yield:

3-chloro-4-fluoronitrobenzene (350-30-1) + sodium thiomethoxide (5188-07-8) → 2-chloro-1-(methylsulfanyl)-4-nitrobenzene (77146-55-5)

Guidance literature:

In N,N-dimethyl-formamide; at 90 ℃; for 18h;

DOI:10.1021/jm970036a

Reference yield:

3,4-dichloronitrobenzene (99-54-7) + dimethyl sulfate (77-78-1) → 2-chloro-1-(methylsulfanyl)-4-nitrobenzene (77146-55-5)

Guidance literature:

Multistep reaction; (i) aq. NaOH, Na₂S₂, (ii) /BRN= 635994/;

DOI:10.1021/jo01076a027

upstream raw materials:

2-chloro-4-nitro-phenyl thiocyanate

phosphorous acid trimethyl ester

3,4-dichloronitrobenzene

dimethyl sulfate

Downstream raw materials:

3-Chloro-4-methylsulfanyl-phenylamine

3-chloro-4-(methylsulfonyl)aniline