1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-thione

Base Information

• Chemical Name: 1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-thione
• CAS No.: 14210-45-8
• Molecular Formula: C7H5 N5 O2 S
• Molecular Weight: 223.215
• NSC Number: 149407
• DSSTox Substance ID: DTXSID30398568
• Mol file: 14210-45-8.mol

Synonyms:14210-45-8;NSC 149407;NSC149407;SCHEMBL5155394;DTXSID30398568;NSC-149407;2-Tetrazoline-5-thione, 1-(p-nitrophenyl)-;1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-thione

Chemical Property of 1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-thione

Chemical Property:

• Vapor Pressure: 2.74E-05mmHg at 25°C
• Boiling Point: 357.4°Cat760mmHg
• Flash Point: 169.9°C
• Density: 1.75g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 223.01639559
• Heavy Atom Count: 15
• Complexity: 307

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=S)N=NN2)[N+](=O)[O-]

Technology Process of 1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-thione

There total 4 articles about 1-(4-nitrophenyl)-1,2-dihydro-5H-tetrazole-5-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: 52.0%

p-nitrophenyl isothiocyanate (2131-61-5) → 1-(4-nitrophenyl)-1H-tetrazole-5-thiol (14210-45-8)

Guidance literature:

With sodium azide; In water; for 5h; Reflux;

DOI:10.1021/acs.inorgchem.9b03550

Reference yield:

p-nitrophenyl isothiocyanate (2131-61-5) → 1-(4-nitro-phenyl)-1,4-dihydro-tetrazole-5-thione (14210-45-8)

Guidance literature:

With sodium azide;

DOI:10.1139/v59-015

Reference yield:

p-nitrophenyl isothiocyanate (2131-61-5) → 1-(4-nitro-phenyl)-1,4-dihydro-tetrazole-5-thione (14210-45-8) + 1,3-bis(4-nitrophenyl)thiourea (1234-28-2)

Guidance literature:

DOI:10.1139/v59-015

upstream raw materials:

p-nitrophenyl isothiocyanate

Downstream raw materials:

C₂₀H₁₄N₈O₄S

5-Methylsulfanyl-1-(4-nitrophenyl)tetrazole

C₇H₄N₅O₂S^(1-)*Na⁽¹⁺⁾

C₁₄H₈N₁₀O₄S₂