Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]-

Base Information

• Chemical Name: Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]-
• CAS No.: 54435-29-9
• Molecular Formula: C13H9Cl2FS
• Molecular Weight: 287.18000
• DSSTox Substance ID: DTXSID80481595
• Wikidata: Q82317084

Synonyms:54435-29-9;Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]-;SCHEMBL11759797;DTXSID80481595

Chemical Property of Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]-

Chemical Property:

• PSA: 25.30000
• LogP: 5.36910
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 285.9786050
• Heavy Atom Count: 17
• Complexity: 232

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1F)SC2=C(C=C(C=C2)Cl)CCl

Technology Process of Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]-

There total 2 articles about Benzene, 4-chloro-2-(chloromethyl)-1-[(4-fluorophenyl)thio]- 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:

5-chloro-2-(4-fluorophenylthio)benzoic acid (54435-13-1) → 3-chloro-6-[(4'-fluorophenyl)-thio]-benzyl chloride (54435-29-9)

Guidance literature:

Multi-step reaction with 2 steps

1: LiAlH₄ / diethyl ether

2: SOCl₂ / benzene

With lithium aluminium tetrahydride; thionyl chloride; In diethyl ether; benzene;

DOI:10.1135/cccc19752887

Reference yield:

→ 3-chloro-6-[(4'-fluorophenyl)-thio]-benzyl chloride (54435-29-9)

Guidance literature:

Benzylalkohol, SOCl2;

Reference yield:

3-chloro-6-[(4'-fluorophenyl)-thio]-benzyl chloride (54435-29-9) → (5-chloro-2-(4-fluorophenylthio)phenyl)acetonitrile (54435-37-9)

Guidance literature:

In ethanol; water;

upstream raw materials:

5-chloro-2-(4-fluorophenylthio)benzoic acid

Downstream raw materials:

(5-chloro-2-(4-fluorophenylthio)phenyl)acetonitrile

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