5-(4-Methylphenyl)-1H-tetrazole

Base Information

• Chemical Name: 5-(4-Methylphenyl)-1H-tetrazole
• CAS No.: 24994-04-5
• Molecular Formula: C8H8N4
• Molecular Weight: 160.178
• Hs Code.: 2933990090
• NSC Number: 141938
• DSSTox Substance ID: DTXSID70301238
• Nikkaji Number: J398.052I
• Wikidata: Q27198948
• ChEMBL ID: CHEMBL1567531
• Mol file: 24994-04-5.mol

Synonyms:24994-04-5;5-(4-Methylphenyl)-1H-tetrazole;5-(p-Tolyl)-1H-tetrazole;5-(4-methylphenyl)-2H-tetrazole;5-p-Tolyl-1H-tetrazole;5-(4-methylphenyl)-2H-1,2,3,4-tetraazole;5-(p-tolyl)-2H-tetrazole;5-P-Tolyl-2H-Tetrazole;5-(4-methylphenyl)-2H-1,2,3,4-tetrazole;2H-Tetrazole, 5-(4-methylphenyl)-;MLS000098927;SMR000063542;4-tolyl tetrazole;NSC141938;5-p-tolyl tetrazole;5-(4-Tolyl)tetrazole;Maybridge3_005266;5-(p-Tolyl)(1H)tetrazole;SCHEMBL184092;cid_285164;CHEMBL1567531;BCCJIAZPYBJASR-UHFFFAOYSA-;BDBM71709;5-(p-methylphenyl)-1h-tetrazole;DTXSID70301238;CHEBI:116179;HMS1445P08;HMS2383J19;AM9930;CCG-50054;MFCD00277902;STL169565;5-(4-Methylphenyl)-1H-tetraazole #;AKOS000296813;AKOS000297148;AB05911;AC-7603;NSC 141938;NSC-141938;IDI1_016653;5-(4-Methylphenyl)-1H-tetrazole, 97%;5-(4-methylphenyl)-1,2,3,4-tetraazole;CS-0095741;FT-0619663;FT-0619664;FT-0619907;T2486;5-(4-methylphenyl)-1H-1,2,3,4-tetrazole;EN300-17710;F17103;4-(4-methylphenyl)-1,2,3,5-(1H)-tetrazole;A817594;11T-0833;J-015767;J-516387;SR-01000605077-2;Q27198948;Z3219950726;InChI=1/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

Chemical Property of 5-(4-Methylphenyl)-1H-tetrazole

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 0.000128mmHg at 25°C
• Melting Point: 250-253 °C(lit.)
• Boiling Point: 334.5 °C at 760 mmHg
• PKA: 4.44±0.10(Predicted)
• Flash Point: 159.1 °C
• PSA: 54.46000
• Density: 1.241 g/cm³
• LogP: 1.17510
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Dimethylformamide
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.074896272
• Heavy Atom Count: 12
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

5-(4-Methylphenyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NNN=N2

Technology Process of 5-(4-Methylphenyl)-1H-tetrazole

There total 32 articles about 5-(4-Methylphenyl)-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: 99.0%

para-methylbenzonitrile (104-85-8) → 5-(p-tolyl)-1H-tetrazole (24994-04-5)

Guidance literature:

para-methylbenzonitrile; With sodium azide; In N,N-dimethyl-formamide; at 120 ℃; for 36h;

With hydrogenchloride; In water; ethyl acetate; for 0.0833333h;

DOI:10.1039/b912284b

Reference yield: 99.0%

para-methylbenzonitrile (104-85-8) → 5-(4-methylphenyl)-2H-tetrazole (24994-04-5)

Guidance literature:

para-methylbenzonitrile; With α,α,α-trifluorotoluene; tris(2-perfluorohexylethyl)tin azide; at 80 ℃; for 12h;

With hydrogenchloride; In diethyl ether; at 25 ℃; for 12h;

DOI:10.1016/S0040-4020(99)00458-5

Reference yield: 98.0%

4-Methylbenzyl alcohol (589-18-4) → 5-(p-tolyl)-1H-tetrazole (24994-04-5)

Guidance literature:

With sodium azide; hydroxylamine hydrochloride; In water; at 20 ℃; for 2.66667h;

DOI:10.1016/j.mcat.2020.111311

upstream raw materials:

5-p-tolyl-tetrazol-1-ylamine

bis-(α-amino-4-methyl-benzylidene)-hydrazine

para-methylbenzamide

para-methylbenzonitrile

Downstream raw materials:

2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazole

Phenyl-(5-p-tolyl-tetrazol-1-yl)-methanone

Phenyl-(5-p-tolyl-tetrazol-2-yl)-methanone

phenyl 5-(p-tolyl)tetrazol-2-yl ketone p-nitrophenylhydrazone

Refernces

• 1、 Aali, Elaheh,Gholizadeh, Mostafa,Noroozi-Shad, Nazanin. "1-Disulfo-[2,2-bipyridine]-1,1-diium chloride ionic liquid as an efficient catalyst for the green synthesis of 5-substituted 1H-tetrazoles". . . Retrieved 2021/08/30.
• 2、 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.