2-Chloro-4-tert-butylthioaniline

Base Information

• Chemical Name: 2-Chloro-4-tert-butylthioaniline
• CAS No.: 75794-24-0
• Molecular Formula: C₁₀H₁₄ClNS
• Molecular Weight: 215.747
• DSSTox Substance ID: DTXSID601242403
• Nikkaji Number: J401.887G
• Mol file: 75794-24-0.mol

Synonyms:2-chloro-4-tert-butylthioaniline;SCHEMBL10413726;IOAJLDYIVHJCKW-UHFFFAOYSA-N;DTXSID601242403;75794-24-0;2-Chloro-4-[(1,1-dimethylethyl)thio]benzenamine

Chemical Property of 2-Chloro-4-tert-butylthioaniline

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.0535483
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)SC1=CC(=C(C=C1)N)Cl

Technology Process of 2-Chloro-4-tert-butylthioaniline

There total 2 articles about 2-Chloro-4-tert-butylthioaniline 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: 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

Reference yield:

t-butyl bromide (507-19-7) + N,N-dimethyl-cyclohexanamine (98-94-2) + 2-chloro-4-mercaptoaniline (1122-40-3) → 1-amino-2-chloro-4-<(1,1-dimethylethyl)thio>benzene (75794-24-0)

Guidance literature:

In dichloromethane;

upstream raw materials:

sodium tert-butyl thiolate

2-Chloronitrobenzene

t-butyl bromide

N,N-dimethyl-cyclohexanamine