6-fluoro-1H-benzimidazole-2-thiol

Base Information

• Chemical Name: 6-fluoro-1H-benzimidazole-2-thiol
• CAS No.: 583-42-6
• Molecular Formula: C7H5FN2S
• Molecular Weight: 168.195
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40392451
• Nikkaji Number: J866.121I
• Wikidata: Q82190701
• Mol file: 583-42-6.mol

Synonyms:583-42-6;5-Fluoro-1H-benzo[d]imidazole-2(3H)-thione;6-fluoro-1H-benzimidazole-2-thiol;5-fluoro-1,3-dihydrobenzimidazole-2-thione;5-Fluoro-1,3-dihydro-2h-benzimidazol-2-thione;5-fluoro-1,3-dihydro-2H-benzimidazole-2-thione;6-Fluoro-1H-benzoimidazole-2-thiol;5-fluoro-2-mercaptobenzimidazole;5-fluoro-2-mercapto-1H-benzimidazole;5-fluoro-2-benzimidazolethiol;SCHEMBL712511;DTXSID40392451;2-mercapto-5-fluoro-benzimidazole;XTTJBCKSGKYUMN-UHFFFAOYSA-N;5-fluoro-1H-benzimidazole-2-thiol;5-fluoro-1H-benzoimidazole-2-thiol;MFCD01029984;STK374538;STK501827;AKOS000297169;AKOS002659273;AKOS005447526;CCG-339953;DS-4390;6-Fluoro-1H-benzimidazole-2(3H)-thione;BB 0240725;CS-0043802;FT-0691062;6-fluoro-1H-1,3-benzimidazol-2-ylhydrosulfide;6-FLUORO-1H-BENZO[D]IMIDAZOLE-2-THIOL;W17342;A869469

Chemical Property of 6-fluoro-1H-benzimidazole-2-thiol

Chemical Property:

• Melting Point: 280 °C(Solv: ethanol (64-17-5))
• Boiling Point: 261.8±42.0 °C(Predicted)
• PKA: 9?+-.0.30(Predicted)
• PSA: 63.67000
• Density: 1.49±0.1 g/cm3(Predicted)
• LogP: 2.36460
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.01574750
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

6-fluoro-1H-benzimidazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)NC(=S)N2

Technology Process of 6-fluoro-1H-benzimidazole-2-thiol

There total 18 articles about 6-fluoro-1H-benzimidazole-2-thiol 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: 98.2%

carbon disulfide (75-15-0,12122-00-8) + 4-fluoro-1,2-phenylenediamine (367-31-7) → 5-fluoro-1H-benzo[d]imidazole-2-thiol (583-42-6)

Guidance literature:

In methanol; at 20 ℃; for 86.833h;

Reference yield: 89.0%

Thiram (137-26-8,93196-73-7) + 4-fluoro-1,2-phenylenediamine (367-31-7) → 5-fluoro-1,3-dihydro-2H-benzoimidazole-2-thione (583-42-6)

Guidance literature:

In water; at 110 ℃; Green chemistry;

DOI:10.1039/c7gc02311a

Reference yield: 88.0%

carbon disulfide (75-15-0,12122-00-8) + 4-fluoro-1,2-phenylenediamine (367-31-7) → 5-fluoro-1,3-dihydro-2H-benzoimidazole-2-thione (583-42-6)

Guidance literature:

With 2,3,4,5,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium acetate; In neat (no solvent); at 20 ℃; for 0.5h;

DOI:10.1080/00304948.2019.1581717

upstream raw materials:

carbon disulfide

4-fluoro-1,2-phenylenediamine

potassium ethyl xanthogenate

4'-fluoroacetanilide

Downstream raw materials:

[2-(5-Fluoro-1H-benzoimidazol-2-ylsulfanylmethyl)-phenyl]-carbamic acid benzyl ester

2-(5-Fluoro-1H-benzoimidazol-2-ylsulfanylmethyl)-phenylamine

2-(5-Fluoro-1H-benzoimidazole-2-sulfinylmethyl)-phenylamine