4-[(4-Chlorophenyl)thio]-N-methylbenzenamine

Base Information

• Chemical Name: 4-[(4-Chlorophenyl)thio]-N-methylbenzenamine
• CAS No.: 77711-36-5
• Molecular Formula: C₁₃H₁₂ClNS
• Molecular Weight: 249.764
• ChEMBL ID: CHEMBL170841
• DSSTox Substance ID: DTXSID201257802
• Nikkaji Number: J3.419.633H
• Mol file: 77711-36-5.mol

Synonyms:77711-36-5;CHEMBL170841;DTXSID201257802;4-[(4-chlorophenyl)sulfanyl]-N-methylaniline;4-[(4-Chlorophenyl)thio]-N-methylbenzenamine;EN300-30780912

Chemical Property of 4-[(4-Chlorophenyl)thio]-N-methylbenzenamine

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 249.0378983
• Heavy Atom Count: 16
• Complexity: 196

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CNC1=CC=C(C=C1)SC2=CC=C(C=C2)Cl

Technology Process of 4-[(4-Chlorophenyl)thio]-N-methylbenzenamine

There total 2 articles about 4-[(4-Chlorophenyl)thio]-N-methylbenzenamine 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: 61.0%

p-Chlorothiophenol (106-54-7) + N-methylaniline (100-61-8) → 4-(4-chlorophenylthio)-N-methylaniline (77711-36-5)

Guidance literature:

With di-tert-butyl peroxide; iodine; at 120 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.5b00540

Reference yield: 60.0%

N-[4-(4-Chloro-phenylsulfanyl)-phenyl]-N-methyl-formamide (77711-37-6) → 4-(4-chlorophenylthio)-N-methylaniline (77711-36-5)

Guidance literature:

With hydrogenchloride; In water; for 4h; Heating;

DOI:10.1021/jm00139a025

Reference yield: 40.0%

4-chloro-benzoyl chloride (122-01-0) + 4-(4-chlorophenylthio)-N-methylaniline (77711-36-5) → 4-Chloro-N-[4-(4-chloro-phenylsulfanyl)-phenyl]-N-methyl-benzamide (77711-79-6)

Guidance literature:

In acetic acid; for 0.25h;

DOI:10.1021/jm00139a025

upstream raw materials:

N-[4-(4-Chloro-phenylsulfanyl)-phenyl]-N-methyl-formamide

p-Chlorothiophenol

N-methylaniline

Downstream raw materials:

4-Chloro-N-[4-(4-chloro-phenylsulfanyl)-phenyl]-N-methyl-benzamide

2-Chloro-N-[4-(4-chloro-phenylsulfanyl)-phenyl]-N-methyl-acetamide

Acetic acid 2-{[4-(4-chloro-phenylsulfanyl)-phenyl]-methyl-carbamoyl}-phenyl ester

N-[4-(4-Chloro-phenylsulfanyl)-phenyl]-2-dimethylamino-N-methyl-acetamide