5-(2-Bromophenyl)-1H-tetrazole

Base Information

• Chemical Name: 5-(2-Bromophenyl)-1H-tetrazole
• CAS No.: 73096-42-1
• Molecular Formula: C7H5BrN4
• Molecular Weight: 225.047
• Hs Code.: 29339990
• DSSTox Substance ID: DTXSID90339997
• Nikkaji Number: J545.327E
• Wikidata: Q72511385
• Mol file: 73096-42-1.mol

Synonyms:5-(2-Bromophenyl)-1H-tetrazole;73096-42-1;5-(2-Bromophenyl)tetrazole;5-(2-bromophenyl)-2H-tetrazole;5-(2-Bromo-Phenyl)-2H-Tetrazole;1H-Tetrazole, 5-(2-bromophenyl)-;5-[2-Bromophenyl]-1H-tetraazole;5-(2-bromophenyl)-1H-1,2,3,4-tetrazole;5-(2-bromophenyl)-2H-1,2,3,4-tetrazole;5-(2-bromophenyl)-1H-tetraazole;5-(2-bromophenyl)-1(h)-tetrazole;MFCD00151799;SCHEMBL704887;5-(o-bromophenyl)-1h-tetrazole;DTXSID90339997;1-Bromo(1H-tetrazol-5-yl)benzene;5-(2-Bromo-phenyl)-1H-tetrazole;AMY13246;BCP21514;2-Bromo-1-(tetrazol-5-yl)benzene;5-(2-Bromophenyl)-[1H]-tetrazole;AKOS000121604;AKOS000277864;AB28590;AC-1082;FS-1611;5-(2-Bromophenyl)-1H-tetrazole, 98%;B2577;FT-0601034;EN300-17633;5-(2-Bromo-phenyl)-2H-tetrazole, AldrichCPR;A837934;Z56969325

Chemical Property of 5-(2-Bromophenyl)-1H-tetrazole

Chemical Property:

• Appearance/Colour: white to off-white powder
• Vapor Pressure: 2.88E-06mmHg at 25°C
• Melting Point: 182-184 °C(lit.)
• Refractive Index: 1.6700 (estimate)
• Boiling Point: 389.3 °C at 760 mmHg
• PKA: 3.78±0.10(Predicted)
• Flash Point: 189.2 °C
• PSA: 54.46000
• Density: 1.745 g/cm³
• LogP: 1.62920
• Storage Temp.: Flammables area
• 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: 154

Purity/Quality:

99% ^*data from raw suppliers

5-(2-Bromophenyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 5-(2-Bromophenyl)-1H-tetrazole

There total 10 articles about 5-(2-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: 96.0%

o-cyanobromobenzene (2042-37-7) → 5-(2-bromophenyl)-1H-tetrazole (73096-42-1)

Guidance literature:

With sodium azide; C₃₂H₂₅ClCuN₆O₉; In dimethyl sulfoxide; at 110 ℃; for 5h; Reagent/catalyst;

DOI:10.1039/d0nj03081c

Reference yield: 93.0%

o-cyanobromobenzene (2042-37-7) → 5-(2-bromophenyl)-2H-tetrazole (73096-42-1)

Guidance literature:

With trimethylsilylazide; tetrabutyl ammonium fluoride; In neat (no solvent); at 85 ℃; Inert atmosphere; Sealed tube; Green chemistry;

DOI:10.1016/j.bmcl.2016.02.078

Reference yield: 90.0%

ortho-bromobenzaldehyde (6630-33-7) → 5-(2-bromophenyl)-1H-tetrazole (73096-42-1)

Guidance literature:

With sodium azide; [((CH₃)3C)2Sn(OH)(H₂O)]2⁽²⁺⁾*2(OSO₂CF₃)^(1-)=[((CH₃)3C)2Sn(OH)(OSO₂CF₃)(H₂O)]2; hydroxylamine hydrochloride; In water; at 85 ℃; for 1h; Green chemistry;

DOI:10.1002/aoc.5132

upstream raw materials:

o-cyanobromobenzene

5-Phenyl-1H-tetrazole

formic acid hydrazide

2-Bromobenzamide

Downstream raw materials:

2-tert-butyl-5-(2-bromophenyl)-2H-tetrazole

N-trityl-5-(2-bromophenyl)tetrazole

2-(tetrazol-5-yl)-4'-methyl-1,1'-biphenyl

5-Phenyl-1H-tetrazole

Refernces

• 1、 Singh, Anshu,Maji, Ankur,Mohanty, Aurobinda,Ghosh, Kaushik. "Copper-based catalysts derived from salen-type ligands: Synthesis of 5-substituted-1: H-tetrazoles via [3+2] cycloaddition and propargylamines via A3-coupling reactions". . p. 18399 - 18418. Retrieved 2020/11/13.
• 2、 Chrétien, Jean-Mathieu,Kerric, Gaelle,Zammattio, Fran?oise,Galland, Nicolas,Paris, Michael,Quintard, Jean-Paul,Le Grognec, Erwan. "Tin-Catalyzed Synthesis of 5-Substituted 1H-Tetrazoles from Nitriles: Homogeneous and Heterogeneous Procedures". supporting information. p. 747 - 757. Retrieved 2019/01/04.