5-(3,4-Dichlorophenyl)-1H-Tetrazole

Base Information

• Chemical Name: 5-(3,4-Dichlorophenyl)-1H-Tetrazole
• CAS No.: 41421-27-6
• Molecular Formula: C7H4Cl2N4
• Molecular Weight: 215.042
• DSSTox Substance ID: DTXSID50384584
• Nikkaji Number: J2.813.404E
• Wikidata: Q82176822
• Mol file: 41421-27-6.mol

Synonyms:5-(3,4-Dichlorophenyl)-1H-Tetrazole;41421-27-6;5-(3,4-dichlorophenyl)-2H-tetrazole;MFCD01075710;5-(3,4-DICHLOROPHENYL)-1H-1,2,3,4-TETRAZOLE;Maybridge1_003760;SCHEMBL703287;SCHEMBL13113375;5-chloro-4-chlorophenyltetrazole;HMS552C20;DTXSID50384584;SPKVZXBNWCKHGR-UHFFFAOYSA-N;AC6105;AKOS005207095;5-(3,4-dichlorophenyl)-1H-tetraazole;AS-62467;SY012436;FT-0619616;EN300-8161091;A913446;BRD-K01624032-001-01-1

Chemical Property of 5-(3,4-Dichlorophenyl)-1H-Tetrazole

Chemical Property:

• Vapor Pressure: 1.6E-06mmHg at 25°C
• Melting Point: 158-160oC
• Boiling Point: 397.3oC at 760 mmHg
• Flash Point: 226.3oC
• PSA: 54.46000
• Density: 1.574g/cm3
• LogP: 2.17350
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.9813015
• Heavy Atom Count: 13
• Complexity: 180

Purity/Quality:

97% ^*data from raw suppliers

5-(3,4-Dichlorophenyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

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

Technology Process of 5-(3,4-Dichlorophenyl)-1H-Tetrazole

There total 4 articles about 5-(3,4-Dichlorophenyl)-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: 41.0%

3,4-dichloro-benzonitrile (6574-99-8) → 5-(3,4-dichloro-phenyl)-1(2)H-tetrazole (41421-27-6)

Guidance literature:

With ammonium azide; ammonium chloride; lithium chloride; In N,N-dimethyl-formamide; at 120 - 130 ℃; for 24h;

DOI:10.1016/j.bmc.2005.04.075

Reference yield:

3,4-dichlorobenzaldehyde oxime (5331-92-0) → 5-(3,4-dichloro-phenyl)-1(2)H-tetrazole (41421-27-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / benzene / Heating

2: 41 percent / ammonium azide; ammonium chloride; lithium chloride / dimethylformamide / 24 h / 120 - 130 °C

With thionyl chloride; ammonium azide; ammonium chloride; lithium chloride; In N,N-dimethyl-formamide; benzene;

DOI:10.1016/j.bmc.2005.04.075

Reference yield:

3,4-dichlorobenzaldehyde (6287-38-3) → 5-(3,4-dichloro-phenyl)-1(2)H-tetrazole (41421-27-6)

Guidance literature:

Multi-step reaction with 3 steps

1: (NH₂OH)2*H₂SO₄; sodium acetate / ethanol / Heating

2: SOCl₂ / benzene / Heating

3: 41 percent / ammonium azide; ammonium chloride; lithium chloride / dimethylformamide / 24 h / 120 - 130 °C

With thionyl chloride; hydroxyammonium sulfate; ammonium azide; ammonium chloride; sodium acetate; lithium chloride; In ethanol; N,N-dimethyl-formamide; benzene;

DOI:10.1016/j.bmc.2005.04.075

upstream raw materials:

3,4-dichloro-benzonitrile

3,4-dichlorobenzaldehyde oxime

3,4-dichlorobenzaldehyde

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