2-(tert-Butylthio)aniline

Base Information

• Chemical Name: 2-(tert-Butylthio)aniline
• CAS No.: 51942-41-7
• Molecular Formula: C10H15NS
• Molecular Weight: 181.302
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID30505558
• Nikkaji Number: J401.888E
• Wikidata: Q82360765
• Mol file: 51942-41-7.mol

Synonyms:2-(tert-Butylthio)aniline;51942-41-7;2-(tert-Butylsulfanyl)aniline;2-tert-Butylsulfanylaniline;SCHEMBL6863388;AMY4685;DTXSID30505558;MFCD11136099;AKOS000220151;GS-5457;CS-0060971;H10039;A924252

Chemical Property of 2-(tert-Butylthio)aniline

Chemical Property:

• PSA: 51.32000
• LogP: 3.74060
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 181.09252066
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

97% ^*data from raw suppliers

2-(tert-Butylsulfanyl)aniline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC1=CC=CC=C1N

Technology Process of 2-(tert-Butylthio)aniline

There total 7 articles about 2-(tert-Butylthio)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: 98.3%

2-amino-benzenethiol (137-07-5) + tert-butyl alcohol (75-65-0) → o-aminophenyl tert-butyl sulfide (51942-41-7)

Guidance literature:

With sulfuric acid; In water; 1.) 0 deg C, 40 min 2.) 60 min;

DOI:10.1002/hlca.19800630610

Reference yield: 94.0%

o-nitrophenyl tert-butyl sulfide (151132-35-3) → o-aminophenyl tert-butyl sulfide (51942-41-7)

Guidance literature:

With hydrogen; In methanol; for 4h;

Reference yield: 70.0%

sodium tert-butyl thiolate (29364-29-2) + 2-Chloronitrobenzene (88-73-3) → o-aminophenyl tert-butyl sulfide (51942-41-7) + 1-amino-2-chloro-4-<(1,1-dimethylethyl)thio>benzene (75794-24-0) + o-nitrophenyl tert-butyl sulfide (151132-35-3)

Guidance literature:

In isopropyl alcohol; at 50 ℃; for 24h; Product distribution; Kinetics; Thermodynamic data; mechanism; E_a; other temperatures; with 18-crown-6;

DOI:10.1021/jo00013a037

upstream raw materials:

sodium tert-butyl thiolate

2-Chloronitrobenzene

3-Methylbutenoic acid

2-amino-benzenethiol

Downstream raw materials:

(R)-(+)-2-phenyl-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole

(2S,3R)-3-isopropyl-2-phenyl-3,4-dihydro-2H-benzo[4,5]thiazolo[3,2-a]pyrimidine

N,N'-bis[2-(tert-butylthio)phenyl]malonamide

N,N'-bis[2-(tert-butylthio)phenyl]propane-1,3-diamine