4-[(Phenylsulfanyl)methyl]aniline

Base Information

• Chemical Name: 4-[(Phenylsulfanyl)methyl]aniline
• CAS No.: 13738-70-0
• Molecular Formula: C13H13 N S
• Molecular Weight: 215.319
• Hs Code.: 2930909090
• NSC Number: 89479
• DSSTox Substance ID: DTXSID30160166
• Nikkaji Number: J48.083E
• Wikidata: Q83028537
• ChEMBL ID: CHEMBL1731049
• Mol file: 13738-70-0.mol

Synonyms:4-[(phenylsulfanyl)methyl]aniline;13738-70-0;4-((Phenylthio)methyl)aniline;4-[(Phenylthio)methyl]aniline;4-(phenylsulfanylmethyl)aniline;p-Toluidine, alpha-(phenylthio)-;MLS002694949;.alpha.-(Phenylthio)-p-toluidine;Benzenamine, 4-((phenylthio)methyl)-;Benzenamine, 4-[(phenylthio)methyl]-;alpha-(Phenylthio)-p-toluidine;Benzenamine,4-[(phenylthio)methyl]-;NSC 89479;BRN 2805720;NSC89479;4-(phenylthiomethyl)aniline;NCIOpen2_005467;SCHEMBL1931351;CHEMBL1731049;DTXSID30160166;HMS3085N24;BBL034790;MFCD00739202;NSC-89479;p-Toluidine, .alpha.-(phenylthio)-;STL420393;AKOS000213469;1H-406S;SB79454;SMR001560863;CS-0324429;FT-0602242;SR-01000510704;J-513186;SR-01000510704-1

Chemical Property of 4-[(Phenylsulfanyl)methyl]aniline

Chemical Property:

• Vapor Pressure: 6.07E-06mmHg at 25°C
• Melting Point: 73-75°C
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 378.9°Cat760mmHg
• Flash Point: 183°C
• PSA: 51.32000
• Density: 1.16g/cm³
• LogP: 4.14230
• 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:

98%min ^*data from raw suppliers

4-[(Phenylsulfanyl)methyl]aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCC2=CC=C(C=C2)N

Technology Process of 4-[(Phenylsulfanyl)methyl]aniline

There total 5 articles about 4-[(Phenylsulfanyl)methyl]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: 73.0%

4-aminobenzenemethanol (623-04-1) + thiophenol (108-98-5) → (p-Aminobenzyl)-phenyl-sulfid (13738-70-0) + diphenyldisulfane (882-33-7)

Guidance literature:

at 180 ℃; Catalytic behavior; Inert atmosphere; Autoclave;

DOI:10.1002/chem.201302226

Reference yield: 71.5%

sodium thiophenolate (930-69-8) + p-N-Sulfinylamino-benzylbromid (78584-40-4) → (p-Aminobenzyl)-phenyl-sulfid (13738-70-0)

Guidance literature:

In diethylene glycol dimethyl ether; at 80 ℃; for 3h;

Reference yield:

4-nitrobenzylphenyl sulfide (7703-38-0) → (p-Aminobenzyl)-phenyl-sulfid (13738-70-0)

Guidance literature:

With iron; calcium chloride; In ethanol; water; for 3h; Heating / reflux;

upstream raw materials:

sodium thiophenolate

p-N-Sulfinylamino-benzylbromid

N-sulfinyl-4-methylaniline

4-nitrobenzylphenyl sulfide

Downstream raw materials:

N,N-dimethyl-4-((phenylthio)methyl)aniline

Refernces

• 1、 -. "BENZAZEPINE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND USE". Page 197. . Retrieved 2010/02/06.