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

Base Information

• Chemical Name: 5-(4-Bromophenyl)-1H-tetrazole
• CAS No.: 50907-23-8
• Molecular Formula: C7H5BrN4
• Molecular Weight: 225.047
• Hs Code.: 2933990090
• European Community (EC) Number: 622-704-2
• DSSTox Substance ID: DTXSID80354194
• Nikkaji Number: J816.198D
• Wikidata: Q72511379
• ChEMBL ID: CHEMBL1471025
• Mol file: 50907-23-8.mol

Synonyms:5-(4-Bromophenyl)-1H-tetrazole;50907-23-8;5-(4-BROMO-PHENYL)-2H-TETRAZOLE;5-(4-bromophenyl)-2H-tetrazole;1H-Tetrazole, 5-(4-bromophenyl)-;5-(4-bromo-phenyl)-1H-tetrazole;MFCD00991874;5-(4-bromophenyl)tetrazole;4-Bromophenyltetrazole;5-(4-bromophenyl)-1H-1,2,3,4-tetraazole;MLS000770121;SCHEMBL382819;CHEMBL1471025;YMZMDMWMKVPGDP-UHFFFAOYSA-;DTXSID80354194;HMS2748N21;HMS3439G01;AKOS000277228;AKOS001081494;CCG-129675;DS-7418;PB14264;5-(4-Bromophenyl)-1H-tetrazole, 97%;SMR000343602;SY012307;5-(4-bromophenyl)-2H-1,2,3,4-tetrazole;BB 0323407;CS-0041945;FT-0619636;EN300-11954;P10195;A828351;SR-01000394330;SR-01000394330-1;Z90667817

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

Chemical Property:

• Vapor Pressure: 8.27E-06mmHg at 25°C
• Melting Point: 260 °C (dec.)(lit.)
• Boiling Point: 374.6 °C at 760 mmHg
• PKA: 3.95±0.10(Predicted)
• Flash Point: 180.3 °C
• PSA: 54.46000
• Density: 1.745 g/cm³
• LogP: 1.62920
• Storage Temp.: Room temperature.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 223.96976
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(4-Bromo-phenyl)-2h-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NNN=N2)Br

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

There total 14 articles about 5-(4-Bromophenyl)-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: 100.0%

4-bromobenzenecarbonitrile (623-00-7) → 5-(4-bromophenyl)-1H-tetrazole (50907-23-8)

Guidance literature:

With sodium azide; copper(II) sulfate; In dimethyl sulfoxide; at 140 ℃; for 1h;

DOI:10.1590/S0103-50532013005000005

Reference yield: 98.0%

4-bromo-benzaldehyde (1122-91-4) → 1-bromo-4-(2H-tetrazol-5-yl)benzene (50907-23-8)

Guidance literature:

With sodium azide; hydroxylamine hydrochloride; In N,N-dimethyl-formamide; at 140 ℃; for 8h;

DOI:10.1016/j.ica.2020.120089

Reference yield: 96.0%

4-bromo-benzaldehyde (1122-91-4) → 5-(4-bromophenyl)-1H-tetrazole (50907-23-8)

Guidance literature:

4-bromo-benzaldehyde; With sodium azide; hydroxylamine hydrochloride; In water; at 100 ℃; for 3h; Green chemistry;

With hydrogenchloride; In water; Green chemistry;

DOI:10.1039/c9ra08523h

upstream raw materials:

5-Phenyl-1H-tetrazole

4-bromobenzenecarbonitrile

1-(4-bromophenyl)-4-ferrocenylmethylenetetrazolium fluoroborate

4-bromo-benzaldehyde

Downstream raw materials:

4-[5-(4-Bromo-phenyl)-tetrazol-1-ylmethyl]-2,6-dimethyl-phenol

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

1-benzoyl-5-(p-bromophenyl)tetrazole

2-benzoyl-5-(p-bromophenyl)tetrazole

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、 Karimian, Azam,Emarloo, Nahid,Salari, Samira. "The mineral alum: an effective and low-cost heterogeneous catalyst for the successful synthesis of 5-substituted-1H-tetrazoles". . p. 91 - 100. Retrieved 2020/06/01.