5-Methyl-1-(4-nitrophenyl)-1h-tetrazole

Base Information

• Chemical Name: 5-Methyl-1-(4-nitrophenyl)-1h-tetrazole
• CAS No.: 40746-65-4
• Molecular Formula: C8H7 N5 O2
• Molecular Weight: 205.176
• NSC Number: 141864
• DSSTox Substance ID: DTXSID00301221
• Nikkaji Number: J2.748.569C
• Wikidata: Q82044898
• Mol file: 40746-65-4.mol

Synonyms:5-methyl-1-(4-nitrophenyl)-1h-tetrazole;40746-65-4;NSC141864;SCHEMBL1187206;DTXSID00301221;STL363195;1-(4-nitrophenyl)-5-methyltetrazole;AKOS003194669;NSC-141864

Chemical Property of 5-Methyl-1-(4-nitrophenyl)-1h-tetrazole

Chemical Property:

• Vapor Pressure: 6.22E-07mmHg at 25°C
• Boiling Point: 410°C at 760 mmHg
• Flash Point: 201.8°C
• Density: 1.53g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 205.05997448
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=NN1C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 5-Methyl-1-(4-nitrophenyl)-1h-tetrazole

There total 15 articles about 5-Methyl-1-(4-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: 63.0%

(4-nitrophenyl)ethanone (100-19-6) → 5-methyl-1-(4-nitrophenyl)-1H-tetrazole (40746-65-4)

Guidance literature:

With sodium azide; trichlorophosphate; at 90 ℃; for 0.333333h; Inert atmosphere; Microwave irradiation;

DOI:10.1039/c6nj03860c

Reference yield:

5-methyl-1,2,3,4-tetrazole (4076-36-2) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 5-methyl-2-(4-nitrophenyl)tetrazole (1192064-55-3) + 5-methyl-1-(4-nitrophenyl)-1H-tetrazole (40746-65-4)

Guidance literature:

With sodium hydroxide; In dimethyl sulfoxide; at 90 ℃; for 3h; Microwave irradiation;

DOI:10.1134/S1070428010040366

Reference yield:

N-(1-chloroethylidene)-4-nitrobenzenamine (934168-30-6) → 5-methyl-1-(4-nitrophenyl)-1H-tetrazole (40746-65-4)

Guidance literature:

With sodium azide; In acetonitrile; for 10h; Reflux;

DOI:10.1055/s-0029-1216875

upstream raw materials:

p-nitrobenzenediazonium

N’-acetyl-4-(dimethylamino)benzohydrazide

N’-acetyl-4-chlorobenzohydrazide

4-nitrobenzenediazonium chloride

Downstream raw materials:

1,2-dimethyl-5-nitro-1H-benzimidazole

1,2-dimethyl-6-nitro-1H-benzoimidazole

N,N-bis(p-nitrophenyl)amine

4-nitro-aniline

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