2-Amino-4-fluorobenzenethiol

Base Information

• Chemical Name: 2-Amino-4-fluorobenzenethiol
• CAS No.: 131105-89-0
• Molecular Formula: C6H6FNS
• Molecular Weight: 143.185
• DSSTox Substance ID: DTXSID10455300
• Nikkaji Number: J2.556.341G
• Wikidata: Q82277245
• Mol file: 131105-89-0.mol

Synonyms:2-AMINO-4-FLUOROBENZENETHIOL;131105-89-0;2-amino-4-fluorobenzene-1-thiol;Benzenethiol, 2-amino-4-fluoro-;2-amino-4-fluoro-benzenethiol;5-Fluoro-2-mercaptoaniline;SCHEMBL104399;DTXSID10455300;MAOTUJPKBAIACF-UHFFFAOYSA-N;MFCD09909741;AB54821;FT-0712906;EN300-40434;C90392

Chemical Property of 2-Amino-4-fluorobenzenethiol

Chemical Property:

• Boiling Point: 236.9±20.0 °C(Predicted)
• PKA: 7.39±0.11(Predicted)
• PSA: 64.82000
• Density: 1.319±0.06 g/cm3(Predicted)
• LogP: 2.27780
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 143.02049853
• Heavy Atom Count: 9
• Complexity: 99.1

Purity/Quality:

98%min ^*data from raw suppliers

2-amino-4-fluorobenzene-1-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)N)S

Technology Process of 2-Amino-4-fluorobenzenethiol

There total 6 articles about 2-Amino-4-fluorobenzenethiol 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: 94.1%

5-fluoro-2-methyl-1,3-benzothiazole (399-75-7) → 2-amino-4-fluorobenzene-1-thiol (131105-89-0)

Guidance literature:

With 2-cyanomethylbenzothiazole; water; In ethylene glycol; at 140 ℃; for 3h;

Reference yield: 25.0%

1-chloro-4-fluoro-2-nitrobenzene (345-17-5) → 2-amino-4-fluorobenzene-1-thiol (131105-89-0)

Guidance literature:

With sodium sulfide; In H₂O (water) deionized; at 20 ℃; for 32h; Heating / reflux;

Reference yield:

N-(2,5-difluoro-phenyl)-thioacetamide → 2-amino-4-fluorobenzene-1-thiol (131105-89-0)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / toluene / 0.5 h / Heating

2: aq. NaOH / ethane-1,2-diol / 3 h / 125 °C

With sodium hydroxide; sodium hydride; In ethylene glycol; toluene;

DOI:10.1021/jm0492094

upstream raw materials:

5-fluoro-2-methyl-1,3-benzothiazole

2,5-difluoroaniline

(2,5-difluorophenyl)acetanilide

1-chloro-4-fluoro-2-nitrobenzene

Downstream raw materials:

5-fluoro-2-chloromethylbenzothiazole

5-fluoro-2-(methylthio)aniline

2-fluoro-10H-phenothiazine

NSC 721648