4-(Benzylsulfanyl)aniline

Base Information

• Chemical Name: 4-(Benzylsulfanyl)aniline
• CAS No.: 2976-71-8
• Molecular Formula: C13H13NS
• Molecular Weight: 215.319
• European Community (EC) Number: 868-912-9
• DSSTox Substance ID: DTXSID20408165
• Nikkaji Number: J2.359.231B
• Mol file: 2976-71-8.mol

Synonyms:4-(benzylsulfanyl)aniline;4-benzylsulfanylaniline;2976-71-8;4-(Benzylthio)aniline;Benzenamine, 4-[(phenylmethyl)thio]-;4-benzylthioaniline;N-(o-benzylthio)phenylimine;SCHEMBL3889607;DTXSID20408165;ARKMPBRPOSHHJR-UHFFFAOYSA-N;AKOS000215255;CS-0263969;EN300-9123949

Chemical Property of 4-(Benzylsulfanyl)aniline

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 215.07687059
• Heavy Atom Count: 15
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=CC=C(C=C2)N

Technology Process of 4-(Benzylsulfanyl)aniline

There total 20 articles about 4-(Benzylsulfanyl)aniline 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: 97.0%

1-(benzylsulphanyl)-4-Nitrobenzene (27691-43-6) → benzyl 4-aminophenyl sulfide (2976-71-8)

Guidance literature:

With hydrazine hydrate; nickel-iron mixed oxide; In isopropyl alcohol; for 0.516667h; Heating;

DOI:10.1002/adsc.200700070

Reference yield: 94.0%

benzyl bromide (100-39-0) + p-aminoiodobenzene (540-37-4) → benzyl 4-aminophenyl sulfide (2976-71-8)

Guidance literature:

p-aminoiodobenzene; With tert.-butyl lithium; isopropylmagnesium chloride; In tetrahydrofuran; diethyl ether; pentane; at -78 ℃; for 0.5h;

With sulfur; In tetrahydrofuran; diethyl ether; pentane; at -78 - 20 ℃; for 0.5h;

benzyl bromide; In tetrahydrofuran; diethyl ether; pentane; at 0 - 20 ℃;

DOI:10.1021/jo060361i

Reference yield: 88.0%

benzyl bromide (100-39-0) + 4-bromo-aniline (106-40-1) → benzyl 4-aminophenyl sulfide (2976-71-8)

Guidance literature:

4-bromo-aniline; With tert.-butyl lithium; isopropylmagnesium chloride; In tetrahydrofuran; diethyl ether; pentane; at -78 ℃; for 0.5h;

With sulfur; In tetrahydrofuran; diethyl ether; pentane; at -78 - 20 ℃; for 0.5h;

benzyl bromide; In tetrahydrofuran; diethyl ether; pentane; at 0 - 20 ℃;

DOI:10.1021/jo060361i

upstream raw materials:

1-(benzylsulphanyl)-4-Nitrobenzene

benzyl chloride

benzyl bromide

4-bromo-aniline