5-Bromo-1H-benzo[D]imidazole-2(3H)-thione

Base Information

• Chemical Name: 5-Bromo-1H-benzo[D]imidazole-2(3H)-thione
• CAS No.: 68468-39-3
• Molecular Formula: C7H5BrN2S
• Molecular Weight: 229.1
• NSC Number: 523982
• DSSTox Substance ID: DTXSID80388217
• Nikkaji Number: J866.125A
• Mol file: 68468-39-3.mol

Synonyms:68468-39-3;5-BROMO-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE;5-bromo-1,3-dihydrobenzimidazole-2-thione;5-BROMO-2-MERCAPTO BENZIMIDAZOLE;5-BROMO-1,3-DIHYDRO-2H-BENZIMIDAZOLE-2-THIONE;2H-Benzimidazole-2-thione, 5-bromo-1,3-dihydro-;5-bromo-2-mercaptobenzimidazole;NSC523982;6-bromo-1H-benzo[d]imidazole-2-thiol;5-Bromo-2-benzimidazolethiol;SCHEMBL3836442;SCHEMBL16208357;DTXSID80388217;HZTQEFLQSTYJSE-UHFFFAOYSA-N;5-bromo-1H-benzimidazole-2-thiol;MFCD06659714;AKOS003573508;AKOS005152236;AKOS005264445;AB26155;DS-9208;NSC-523982;6-Bromo-1H-benzimidazole-2(3H)-thione;CS-0041867;A867038

Chemical Property of 5-Bromo-1H-benzo[D]imidazole-2(3H)-thione

Chemical Property:

• Vapor Pressure: 0.000342mmHg at 25°C
• Refractive Index: 1.793
• Boiling Point: 319.3 °C at 760 mmHg
• Flash Point: 146.9 ºC
• PSA: 63.67000
• Density: 1.89 g/cm³
• LogP: 2.98800
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 227.93568
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

99%, ^*data from raw suppliers

5-Bromo-1,3-dihydro-2H-benzimidazole-2-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)NC(=S)N2

Technology Process of 5-Bromo-1H-benzo[D]imidazole-2(3H)-thione

There total 13 articles about 5-Bromo-1H-benzo[D]imidazole-2(3H)-thione 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: 89.0%

carbon disulfide (75-15-0,12122-00-8) + 4-Bromo-benzene-1,2-diamine (1575-37-7) → 5-bromo-1,3-dihydro-2H-benzoimidazole-2-thione (68468-39-3)

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

Reference yield: 85.0%

Thiram (137-26-8,93196-73-7) + 4-Bromo-benzene-1,2-diamine (1575-37-7) → 5-bromo-1,3-dihydro-2H-benzoimidazole-2-thione (68468-39-3)

Guidance literature:

In water; at 110 ℃; Green chemistry;

DOI:10.1039/c7gc02311a

Reference yield: 84.0%

potassium ethyl xanthogenate (140-89-6) + 4-Bromo-benzene-1,2-diamine (1575-37-7) → 5-bromo-2-mercaptobenzimidazole (68468-39-3)

Guidance literature:

In ethanol; for 3h; Reflux;

DOI:10.1021/jm1000248

upstream raw materials:

1,1'-Thiocarbonyldiimidazole

4-Bromo-benzene-1,2-diamine

carbon disulfide

4-Bromo-2-nitroaniline

Downstream raw materials:

(5-bromo-1(3)H-benzimidazol-2-ylmercapto)-acetic acid

5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide

C₂₄H₁₆BrN₅O₆S

C₂₃H₁₃BrFN₅O₅S

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