1-(3-bromophenyl)-1H-1,2,3,4-tetrazole

Base Information

• Chemical Name: 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole
• CAS No.: 65697-41-8
• Molecular Formula: C7H5BrN4
• Molecular Weight: 225.047
• Hs Code.: 2933990090
• European Community (EC) Number: 871-147-3
• DSSTox Substance ID: DTXSID90559693
• Wikidata: Q72511381
• Mol file: 65697-41-8.mol

Synonyms:65697-41-8;1-(3-bromophenyl)-1H-1,2,3,4-tetrazole;1-(3-bromophenyl)tetrazole;1-(3-BROMOPHENYL)-1H-TETRAZOLE;SCHEMBL3369534;DTXSID90559693;CRCFDMMRNPZPJY-UHFFFAOYSA-N;AC6551;MFCD09842474;AKOS000183361;SY040199;EN300-54391;A913958;F2158-0656;Z275764196

Chemical Property of 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole

Chemical Property:

• Melting Point: 80-82 °C
• Boiling Point: 350.7±44.0 °C(Predicted)
• PKA: 0.40±0.10(Predicted)
• PSA: 43.60000
• Density: 1.79±0.1 g/cm3(Predicted)
• LogP: 1.42480
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 223.96976
• Heavy Atom Count: 12
• Complexity: 154

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-(3-bromophenyl)-1H-1,2,3,4-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole

There total 3 articles about 1-(3-bromophenyl)-1H-1,2,3,4-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: 91.0%

orthoformic acid triethyl ester (122-51-0) + m-Bromoaniline (591-19-5) → 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole (65697-41-8)

Guidance literature:

With sodium azide; bis(trifluoromethanesulfonyl)amide; In glycerol; at 20 ℃; for 3h; Green chemistry;

DOI:10.3184/174751916X14721249985304

Reference yield: 78.5%

1H-tetrazole (288-94-8) + 3-bromobenzene-1-diazonium tetrafluoroborate → 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole (65697-41-8)

Guidance literature:

With potassium carbonate; copper(l) chloride; In dimethyl sulfoxide; at -5 - 20 ℃; for 9h; Reagent/catalyst;

Reference yield:

m-Bromoaniline (591-19-5) + trimethyl orthoformate (149-73-5) → 1-(3-bromophenyl)-1H-1,2,3,4-tetrazole (65697-41-8)

Guidance literature:

m-Bromoaniline; trimethyl orthoformate; With acetic acid; at 15 ℃; for 1h;

With sodium azide; at 15 - 80 ℃; for 2h;

upstream raw materials:

orthoformic acid triethyl ester

m-Bromoaniline

1H-tetrazole

trimethyl orthoformate

Downstream raw materials:

1-(3-bromophenyl)-5-(2,2-dioxido-1,2-benzoxathiin-6-yl)-1H-tetrazole

Refernces

• 1、 Maham, Mehdi,Nasrollahzadeh, Mahmoud. "One-pot green synthesis of Cu/bone nanocomposite and its catalytic activity in the synthesis of 1-substituted 1H-1,2,3,4-tetrazoles and reduction of hazardous pollutants". . . Retrieved 2019/08/01.
• 2、 Ghasemzadeh, Maryam Sadat,Akhlaghinia, Batool. "2-aminoethanesulfonic acid immobilized on epichlorohydrin functionalized Fe3O4@WO3 (Fe3O4@WO3-EAE-SO3H): A novel magnetically recyclable heterogeneous nanocatalyst for the green one-pot synthesis of 1-substituted-1H-1, 2, 3, 4-tetrazoles in water". . p. 1119 - 1128. Retrieved 2017/10/25.