1-methyl-5-(3-nitrophenyl)-1H-Tetrazole

Base Information

• Chemical Name: 1-methyl-5-(3-nitrophenyl)-1H-Tetrazole
• CAS No.: 69746-32-3
• Molecular Formula: C8H7 N5 O2
• Molecular Weight: 205.176
• DSSTox Substance ID: DTXSID50554947
• Nikkaji Number: J3.577.647H
• Wikidata: Q82436143
• Mol file: 69746-32-3.mol

Synonyms:1-methyl-5-(3-nitrophenyl)-1H-Tetrazole;69746-32-3;1-METHYL-5-(3-NITROPHENYL)TETRAZOLE;SCHEMBL4429016;DTXSID50554947;QKAFKWWKUGJFIJ-UHFFFAOYSA-N;MFCD11044129;1-Methyl-5-(3-nitrophenyl)-tetrazole;1-Methyl-5-(3-nitro-phenyl)-1H-tetraZole

Chemical Property of 1-methyl-5-(3-nitrophenyl)-1H-Tetrazole

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 205.05997448
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NN=N1)C2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of 1-methyl-5-(3-nitrophenyl)-1H-Tetrazole

There total 6 articles about 1-methyl-5-(3-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: 82.0%

3-nitrobenzonitrile (619-24-9) + methyl iodide (74-88-4) → 2-Methyl-5-(3-nitrophenyl)-2H-tetrazole (69790-73-4) + 1-methyl-5-(3-nitrophenyl)-tetrazole (69746-32-3)

Guidance literature:

3-nitrobenzonitrile; With copper(l) iodide; sodium azide; In N,N-dimethyl-formamide; at 120 ℃; for 8h; Inert atmosphere;

methyl iodide; With potassium carbonate; In acetonitrile; for 2h; Reflux;

DOI:10.1021/acs.joc.6b01094

Reference yield: 72.0%

N-methyl-3-nitro-benzamide (3400-26-8) → 1-methyl-5-(3-nitrophenyl)-tetrazole (69746-32-3)

Guidance literature:

With sodium azide; trifluoromethanesulfonic acid anhydride; In acetonitrile; at 0 ℃; for 3.5h;

DOI:10.1021/jm049530m

Reference yield: 5.0%

3-Nitroacetophenone (121-89-1) → 5-methyl-1-(3-nitrophenyl)tetrazole (40746-64-3) + 1-methyl-5-(3-nitrophenyl)-tetrazole (69746-32-3)

Guidance literature:

With sodium azide; tetrachlorosilane; In acetonitrile; for 24h; Ambient temperature;

DOI:10.1016/0040-4039(95)01513-H

upstream raw materials:

N-methyl-3-nitro-benzamide

C₇H₄N₅O₂^(1-)*K⁽¹⁺⁾

dimethyl sulfate

3-Nitroacetophenone

Downstream raw materials:

C₉H₁₀N₅O₂⁽¹⁺⁾*CH₃O₄S^(1-)

C₉H₁₀N₅O₂⁽¹⁺⁾*CH₃O₄S^(1-)

[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-carbamic acid phenyl ester

1-methyl-5-(3-aminophenyl)-tetrazole