1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol

Base Information

• Chemical Name: 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol
• CAS No.: 27143-76-6
• Molecular Formula: C7H5 Cl N4 S
• Molecular Weight: 212.662
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80181609
• ChEMBL ID: CHEMBL226653
• Mol file: 27143-76-6.mol

Synonyms:1-(4-chlorophenyl)tetrazole-2-thione;1-p-chlorophenyltetrazole-2-thione

Chemical Property of 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol

Chemical Property:

• Vapor Pressure: 0.00174mmHg at 25°C
• Boiling Point: 293.3°C at 760 mmHg
• Flash Point: 131.2°C
• PSA: 82.40000
• Density: 1.62g/cm³
• LogP: 1.60440
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.9923450
• Heavy Atom Count: 13
• Complexity: 237

Purity/Quality:

97% ^*data from raw suppliers

1-(4-chlorophenyl)-1H-tetrazole-5-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=S)N=NN2)Cl

Technology Process of 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol

There total 10 articles about 1-(4-Chloro-phenyl)-1H-tetrazole-5-thiol 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: 76.0%

4-Chlorophenyl isothiocyanate (2131-55-7) → 1-(4-chlorophenyl)-1H-tetrazole-5(4H)-thione (27143-76-6,5097-78-9)

Guidance literature:

With pyridine; sodium azide; In water; at 20 ℃; for 2h;

DOI:10.5012/bkcs.2012.33.1.55

Reference yield: 54.0%

4-Chlorophenyl isothiocyanate (2131-55-7) → 1-(4-chlorophenyl)-1H-tetrazole-5-thiol (27143-76-6)

Guidance literature:

With sodium azide; In water; for 5h; Reflux;

DOI:10.1021/acs.inorgchem.9b03550

Reference yield:

p-chlorophenyldithiocarbamic acid triethylamine salt (43009-19-4) → 1-(4-chlorophenyl)-1H-tetrazole-5-thiol (27143-76-6)

Guidance literature:

Multi-step reaction with 2 steps

1: bis(trichloromethyl) carbonate / chloroform / 20 °C

2: sodium azide / water / 5 h / Reflux

With sodium azide; bis(trichloromethyl) carbonate; In chloroform; water;

DOI:10.1016/j.ejmech.2021.113778

upstream raw materials:

(4-chloro-phenyl)-[1,2,3,4]thiatriazol-5-yl-amine

N-(4-chlorophenyl)-S-methyldithiocarbamate

4-Chlorophenyl isothiocyanate

4-(p-chlorophenyl)-3-thiosemicarbazide

Downstream raw materials:

1-(4-chloro-phenyl)-4-morpholin-4-ylmethyl-1,4-dihydro-tetrazole-5-thione

[1-(4-Chlorophenyl)tetrazol-5-ylthio]acetic acid

C₅H₅Ti(ClC₆H₄CN₄S)3

C₅H₅Ti(ClC₆H₄CN₄S)2Cl

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