1-Methyl-5-(trifluoromethyl)tetrazole

Base Information

• Chemical Name: 1-Methyl-5-(trifluoromethyl)tetrazole
• CAS No.: 697-94-9
• Molecular Formula: C₃H₃F₃N₄
• Molecular Weight: 152.079
• Hs Code.: 2933990090
• NSC Number: 141916
• UNII: 5NQ4K6G99A
• DSSTox Substance ID: DTXSID80301229
• Nikkaji Number: J100.066G
• Wikidata: Q82044913
• Mol file: 697-94-9.mol

Synonyms:1-Methyl-5-(trifluoromethyl)tetrazole;697-94-9;1H-Tetrazole, 1-methyl-5-(trifluoromethyl)-;NSC-141916;1-Methyl-5-(trifluoromethyl)-1H-tetrazole;1H-Tetrazole,1-methyl-5-(trifluoromethyl)-;NSC141916;5NQ4K6G99A;SCHEMBL4405640;DTXSID80301229;1-methyl-5-trifluoromethyltetrazole;AKOS025211622;1-Methyl-5-(trifluoromethyl)-1H-tetraazole #;1-Methyl-5-(trifluoromethyl)-1H-1,2,3,4-tetrazole

Chemical Property of 1-Methyl-5-(trifluoromethyl)tetrazole

Chemical Property:

• Vapor Pressure: 1.05mmHg at 25°C
• Boiling Point: 177.2°C at 760 mmHg
• Flash Point: 61°C
• PSA: 43.60000
• Density: 1.68g/cm³
• LogP: 0.22890
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 152.03098060
• Heavy Atom Count: 10
• Complexity: 123

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)C(F)(F)F

Technology Process of 1-Methyl-5-(trifluoromethyl)tetrazole

There total 3 articles about 1-Methyl-5-(trifluoromethyl)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:

trans-bis(dimethylglyoximato)N-2(5-trifluoromethyltetrazolato)(tri-n-butylphosphine)cobalt(III) (74305-26-3) → ICo(dimethylglyoximato-H)2(tri-n-butylphosphine) + 1-Methyl-5-trifluormethyl-tetrazol (697-94-9)

Guidance literature:

With CH₃I; In chloroform-d1; at 36°C; 1H-NMR;

DOI:10.1021/ja00529a017

Reference yield:

sodium 5-(trifluoromethyl)tetrazol-2-ide + methyl iodide (74-88-4) → 1-Methyl-5-trifluormethyl-tetrazol (697-94-9) + 2-methyl-5-trifluoromethyl-2H-tetrazole (768-27-4)

Guidance literature:

In water; acetone; for 3h; Yield given; Heating;

Reference yield:

→ 1-Methyl-5-trifluormethyl-tetrazol (697-94-9)

Guidance literature:

5-Trifluormethyl-tetrazol-Natrium-Salz, Methyljodid, sd. Tetrahydrofuran;

DOI:10.1021/jo01056a062

upstream raw materials:

methyl iodide

trans-bis(dimethylglyoximato)N-2(5-trifluoromethyltetrazolato)(tri-n-butylphosphine)cobalt(III)

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