5-(3-Bromophenyl)-1H-tetrazole

Base Information

• Chemical Name: 5-(3-Bromophenyl)-1H-tetrazole
• CAS No.: 3440-99-1
• Molecular Formula: C7H5 Br N4
• Molecular Weight: 225.047
• Hs Code.: 2933990090
• European Community (EC) Number: 608-985-4
• DSSTox Substance ID: DTXSID40399041
• Nikkaji Number: J545.328C
• Wikidata: Q72511388
• ChEMBL ID: CHEMBL488593
• Mol file: 3440-99-1.mol

Synonyms:5-(3-Bromophenyl)-1H-tetrazole;3440-99-1;5-(3-bromophenyl)-2H-tetrazole;5-(3-BROMO-PHENYL)-2H-TETRAZOLE;MFCD01075675;5-(3-bromophenyl)-1H-1,2,3,4-tetrazole;Maltolpropionate;5-(3-bromophenyl)tetrazole;5-(3-bromophenyl)-tetrazole;SCHEMBL702625;CHEMBL488593;DTXSID40399041;UVKPUDRFBHSFJH-UHFFFAOYSA-N;5-(3-bromophenyl)-1H-tetraazole;5-(3-Bromo-phenyl)-1H-tetrazole;1H-Tetrazole, 5-(3-bromophenyl)-;AKOS009158921;AB28587;CCG-129439;AS-49420;SY012306;BB 0323405;CS-0309229;FT-0600524;5-(3-Bromo-phenyl)-2H-tetrazole, AldrichCPR;I10168;EN300-1702678;A822227;Z1000965

Chemical Property of 5-(3-Bromophenyl)-1H-tetrazole

Chemical Property:

• Vapor Pressure: 2.61E-06mmHg at 25°C
• Melting Point: 150-152°C
• Boiling Point: 390.7°Cat760mmHg
• Flash Point: 190.1°C
• PSA: 54.46000
• Density: 1.745g/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: 154

Purity/Quality:

99%, ^*data from raw suppliers

5-(3-Bromophenyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(3-Bromophenyl)-1H-tetrazole

There total 5 articles about 5-(3-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%

3-cyanobromobenzene (6952-59-6) → 5-(3-bromo-phenyl)-1H-tetrazole (3440-99-1)

Guidance literature:

With sodium azide; ammonium chloride; In N,N-dimethyl-formamide; for 16h; Inert atmosphere; Reflux;

DOI:10.1021/ma100195m

Reference yield: 94.3%

3-cyanobromobenzene (6952-59-6) → 5-(3-bromophenyl)-2H-tetrazole (3440-99-1)

Guidance literature:

With sodium azide; triethylamine hydrochloride; In toluene; Heating / reflux;

Reference yield: 94.0%

m-bromobenzoic aldehyde (3132-99-8) → 5-(3-bromo-phenyl)-1H-tetrazole (3440-99-1)

Guidance literature:

With sodium azide; hydroxylamine hydrochloride; In N,N-dimethyl-formamide; at 140 ℃; for 12h;

DOI:10.1039/c4nj01042f

upstream raw materials:

3-cyanobromobenzene

m-bromobenzoic aldehyde

Downstream raw materials:

4-[5-(3-bromophenyl)tetrazol-2-ylmethyl]benzenesulfonic acid sodium salt

{4-[5-(3-bromophenyl)tetrazol-2-ylmethyl]benzyl}phosphonic acid dimethyl ester

ethyl (Z)-3-[5-(3-bromophenyl)-1H-tetrazol-1-yl]propenoate

ethyl (E)-3-[5-(3-bromophenyl)-1H-tetrazol-1-yl]propenoate

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、 -. "NOVEL ARYL OR HETEROARYL TRIAZOLONE DERIVATIVES OR SALTS THEREOF, OR PHARMACEUTICAL COMPOSITIONS COMPRISING THE SAME". Paragraph 0368-0370. . Retrieved 2019/10/15.