5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole

Base Information

• Chemical Name: 5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole
• CAS No.: 94201-87-3
• Molecular Formula: C8H7 N5 O2 S
• Molecular Weight: 237.242
• Hs Code.: 2933990090
• European Community (EC) Number: 303-677-3
• UNII: U127ZN21WP
• DSSTox Substance ID: DTXSID50241027
• Nikkaji Number: J382.476D
• Wikidata: Q83124288
• Mol file: 94201-87-3.mol

Synonyms:5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole;94201-87-3;5-methylsulfanyl-1-(4-nitrophenyl)tetrazole;U127ZN21WP;EINECS 303-677-3;UNII-U127ZN21WP;5-(Methylthio)-1-(4-nitrophenyl)-1H-tetrazole;DTXSID50241027;5-METHYLTHIO-1-(4-NITROPHENYL)TETRAZOLE;AL-291/13466002;1H-Tetrazole, 5-(methylthio)-1-(4-nitrophenyl)-;1-{4-nitrophenyl}-5-(methylsulfanyl)-1H-tetraazole

Chemical Property of 5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole

Chemical Property:

• Vapor Pressure: 1.92E-08mmHg at 25°C
• Boiling Point: 454.4°Cat760mmHg
• Flash Point: 228.6°C
• PSA: 114.72000
• Density: 1.59g/cm³
• LogP: 1.81560
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 237.03204566
• Heavy Atom Count: 16
• Complexity: 253

Purity/Quality:

5-METHYLSULFANYL-1-(4-NITROPHENYL)TETRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN=NN1C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole

There total 4 articles about 5-(Methylthio)-1-(p-nitrophenyl)-1H-tetrazole 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: 38.0%

5-methylsulfanyl-1H-tetrazole (29515-99-9) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 5-Methylsulfanyl-1-(4-nitrophenyl)tetrazole (94201-87-3) + 5-Methylthio-2-(4-nitrophenyl)tetrazole

Guidance literature:

With sodium hydroxide; In N,N-dimethyl-formamide; at 90 ℃; for 2h;

DOI:10.1007/bf02757456

Reference yield: 29.0%

1-(4-nitro-phenyl)-1,4-dihydro-tetrazole-5-thione (14210-45-8) + methyl iodide (74-88-4) → 5-Methylsulfanyl-1-(4-nitrophenyl)tetrazole (94201-87-3)

Guidance literature:

With sodium hydroxide; benzyldimethyl(5-methoxycarbonylpentyl)ammonium bromide; In chloroform; water; at 25 ℃; for 0.25h;

Reference yield:

1-(4-nitrophenyl)-1H-tetrazole-5-thiol (14210-45-8) + dimethyl sulfate (77-78-1) → 5-Methylsulfanyl-1-(4-nitrophenyl)tetrazole (94201-87-3)

Guidance literature:

With tetrabutylammomium bromide; sodium hydroxide; In dichloromethane; water;

DOI:10.1016/j.ejmech.2014.05.069

upstream raw materials:

5-methylsulfanyl-1-phenyl-1H-tetrazole

1-(4-nitro-phenyl)-1,4-dihydro-tetrazole-5-thione

methyl iodide

5-methylsulfanyl-1H-tetrazole

Downstream raw materials:

5-[(3,5-dinitrobenzyl)oxy]-1-(4-nitrophenyl)-1H-tetrazole

5-(4-chloro-phenoxy)-1-(4-nitro-phenyl)-1H-tetrazole

1-(4-Nitrophenyl)-5-phenoxytetrazole

5-butoxy-1-(4-nitro-phenyl)-1H-tetrazole

Refernces

• 1、 Alam,Kharbash,Koldobskii. "2-substituted 5-methylthio- and 5-methylsulfonyltetrazoles". . p. 916 - 918. Retrieved 2007/10/03.
• 2、 Koreneva,Farsa,Hrabalek,Koldobskii. "Tetrazoles: XXXIX. Alkylation of 1-substituted tetrazole-5-thiones under conditions of phase-transfer catalysis". . p. 1820 - 1823. Retrieved 2007/10/03.