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

Base Information

• Chemical Name: 5-(3-chlorophenyl)-1H-tetrazole
• CAS No.: 41421-28-7
• Molecular Formula: C7H4ClN4-
• Molecular Weight: 180.596
• DSSTox Substance ID: DTXSID10901150
• Nikkaji Number: J308.221K
• Wikidata: Q106902792
• ChEMBL ID: CHEMBL446805
• Mol file: 41421-28-7.mol

Synonyms:5-(3-chlorophenyl)-1H-tetrazole;41421-28-7;5-(3-chlorophenyl)-2H-tetrazole;5-(3-CHLORO-PHENYL)-2H-TETRAZOLE;CHEMBL446805;5-[3-Chlorophenyl]tetraazole;5-chlorophenyltetrazole;NoName_225;5-(3-chlorophenyl)tetrazole;SCHEMBL704879;DTXSID10901150;BDBM50575459;MFCD00040951;5-(3-(chloro)phenyl)-2H-tetrazole;5-(3-Chlorophenyl)-1H-tetraazole #;AKOS001081493;AKOS022300741;AB20786;CCG-129204;AS-42818;CS-0269114;FT-0619623;5-(3-chlorophenyl)-2H-1,2,3,4-tetrazole;EN300-11955;5-(3-Chlorophenyl)-1H-tetrazole, AldrichCPR;Z90668753

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

Chemical Property:

• Vapor Pressure: 9.35E-06mmHg at 25°C
• Melting Point: 139-140oC
• Boiling Point: 372.8°Cat760mmHg
• Flash Point: 211°C
• PSA: 54.46000
• Density: 1.448g/cm³
• LogP: 1.52010
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.0202739
• Heavy Atom Count: 12
• Complexity: 154

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Chlorophenyl)-2H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 140081
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 9 articles about 5-(3-chlorophenyl)-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%

3-chloro-benzonitrile (766-84-7) → 5-(m-chlorophenyl)tetrazole (41421-28-7)

Guidance literature:

3-chloro-benzonitrile; 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: 94.0%

m-Chlorobenzaldehyde (587-04-2) → 5-(m-chlorophenyl)tetrazole (41421-28-7)

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

Reference yield:

3-chlorobenzaldehyde oxime (34158-71-9) → 5-(m-chlorophenyl)tetrazole (41421-28-7)

Guidance literature:

With diphenylphosphoranyl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In toluene; at 110 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2018.06.044

upstream raw materials:

3-chloro-benzonitrile

3-chlorobenzamide

3-iodochlorobenzene

m-Chlorobenzaldehyde

Downstream raw materials:

2-(3-chlorophenyl)-5-methyl-1,3,4-oxadiazole

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

[5-(3-Chloro-phenyl)-tetrazol-1-yl]-phenyl-methanone

[5-(3-Chloro-phenyl)-tetrazol-2-yl]-phenyl-methanone