1-Phenyl-1H-tetrazole

Base Information

• Chemical Name: 1-Phenyl-1H-tetrazole
• CAS No.: 5378-52-9
• Molecular Formula: C7H6N4
• Molecular Weight: 146.151
• Hs Code.: 2933990090
• UNII: 0LCC44M8Y9
• DSSTox Substance ID: DTXSID6046765
• Nikkaji Number: J127.270E
• Wikidata: Q27236938
• ChEMBL ID: CHEMBL3186008
• Mol file: 5378-52-9.mol

Synonyms:1-Phenyl-1H-tetrazole;5378-52-9;1-Phenyltetrazole;1H-Tetrazole, 1-phenyl-;0LCC44M8Y9;DTXSID6046765;NCGC00168346-01;1-phenyl-1H-1,2,3,4-tetrazole;UNII-0LCC44M8Y9;1-Phenyl-1H-tetraazole #;SCHEMBL342739;CHEMBL3186008;DTXCID4026765;IYPXPGSELZFFMI-UHFFFAOYSA-N;BDBM600902;HMS1675P01;BCP29339;Tox21_112619;1-phenyl-1H-1,2,3,4-tetraazole;MFCD00463625;STK386526;US11634391, Compound 134;AKOS000568332;NCGC00168346-02;DS-19880;CAS-5378-52-9;O10433;A870631;Q27236938;F8880-3202

Chemical Property of 1-Phenyl-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0.00231mmHg at 25°C
• Melting Point: 66 °C
• Refractive Index: 1.682
• Boiling Point: 288.7 °C at 760 mmHg
• PKA: 0.44±0.10(Predicted)
• Flash Point: 128.4 °C
• PSA: 43.60000
• Density: 1.29 g/cm³
• LogP: 0.66230
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.059246208
• Heavy Atom Count: 11
• Complexity: 122

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C=NN=N2

Technology Process of 1-Phenyl-1H-tetrazole

There total 82 articles about 1-Phenyl-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: 98.0%

orthoformic acid triethyl ester (122-51-0) + aniline (62-53-3) → phenyl-1H-tetrazole (5378-52-9)

Guidance literature:

With sodium azide; In water; for 0.5h; Reagent/catalyst; Reflux;

DOI:10.1016/j.mcat.2020.111311

Reference yield: 91.0%

1-phenyl-1H-tetrazole-5-thiol (86-93-1) → phenyl-1H-tetrazole (5378-52-9)

Guidance literature:

With dihydrogen peroxide; acetic acid; In water; at 50 ℃; for 0.75h; Microwave irradiation;

DOI:10.1134/S1070428010010185

Reference yield: 90.0%

isothiocyanatobenzene (637-51-4) → phenyl-1H-tetrazole (5378-52-9)

Guidance literature:

With sodium azide; tetrachlorosilane; In acetonitrile; at 20 - 82 ℃; for 8h;

DOI:10.1080/10426507.2011.586385

upstream raw materials:

diformylhydrazine

benzene diazonium chloride

phenyl isocyanate

benzamide

Downstream raw materials:

1-phenyl-1H-tetrazol-5-ylmercury ⁽¹⁺⁾; acetate

1-acetyl-3-phenylurea

1-phenylcyanamide

5-bromo-1-phenyl-1H-tetrazole

Refernces

• 1、 Mahmoudi, Boshra,Rostami, Amin,Kazemnejadi, Milad,Hamah-Ameen, Baram Ahmed. "Oxidation/ MCR domino protocol for direct transformation of methyl benzene, alcohol, and nitro compounds to the corresponding tetrazole using a three-functional redox catalytic system bearing TEMPO/Co(III)-porphyrin/ Ni(II) complex". . . Retrieved 2020/12/21.
• 2、 Xu, DaPeng,Xiong, Meilu,Kazemnejadi, Milad. "Efficient reduction of nitro compounds and domino preparation of 1-substituted-1H-1,2,3,4-tetrazoles by Pd(ii)-polysalophen coated magnetite NPs as a robust versatile nanocomposite". . p. 12484 - 12499. Retrieved 2021/04/14.