1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole

Base Information

• Chemical Name: 1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole
• CAS No.: 15182-68-0
• Molecular Formula: C9H10 N4 O S
• Molecular Weight: 222.27
• Hs Code.: 29121200
• European Community (EC) Number: 680-036-7
• DSSTox Substance ID: DTXSID70357417
• Nikkaji Number: J2.645.099C
• Wikidata: Q82137310
• Mol file: 15182-68-0.mol

Synonyms:15182-68-0;1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole;1-(4-Ethoxyphenyl)-1H-tetrazole-5-thiol;1-(4-ethoxyphenyl)-2H-tetrazole-5-thione;SCHEMBL3418827;SCHEMBL8710433;DTXSID70357417;CCG-47164;MFCD02252889;STL264528;AKOS000268204;AKOS000347995;BS-44001;CS-0320899;E0668;FT-0637198;D90550;A809225;J-008851;SR-01000636805-1;1-(4-ethoxyphenyl)-2H-1,2,3,4-tetrazole-5-thione;1-(4-Ethoxyphenyl)-1,2-dihydro-5H-tetrazole-5-thione;1-(4-ETHOXYPHENYL)-1,4-DIHYDRO-5H-1,2,3,4-TETRAAZOLE-5-THIONE

Chemical Property of 1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0.000325mmHg at 25°C
• Melting Point: 160 °C
• Refractive Index: 1.683
• Boiling Point: 320.1°C at 760 mmHg
• PKA: -3.26±0.20(Predicted)
• Flash Point: 147.4°C
• PSA: 91.63000
• Density: 1.39g/cm³
• LogP: 1.34970
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Slightly soluble in water
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.05753213
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

98% ^*data from raw suppliers

1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn,F+
• Hazard Codes: T,Xn,F+

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)N2C(=S)N=NN2

Technology Process of 1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole

There total 5 articles about 1-(4-Ethoxyphenyl)-5-mercapto-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:

(4-ethoxy-phenyl)-[1,2,3,4]thiatriazol-5-yl-amine (68372-00-9) → 1-(4-Ethoxy-phenyl)-1H-tetrazole-5-thiol (15182-68-0)

Guidance literature:

With sodium hydroxide; In water; for 0.5h; Heating;

Reference yield:

4-(p-ethoxyphenyl)thiosemicarbazide (64374-52-3) → 1-(4-Ethoxy-phenyl)-1H-tetrazole-5-thiol (15182-68-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium nitrate, hydrochloric acid / H₂O / 0.67 h / 10 - 15 °C

2: sodium hydroxide / H₂O / 0.5 h / Heating

With hydrogenchloride; sodium hydroxide; sodium nitrate; In water;

Reference yield:

ammonium N-(4-ethoxyphenyl)dithiocarbamate (13036-92-5) → 1-(4-Ethoxy-phenyl)-1H-tetrazole-5-thiol (15182-68-0)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate, sodium chloroacetate / aq. ethanol

2: sodium nitrate, hydrochloric acid / H₂O / 0.67 h / 10 - 15 °C

3: sodium hydroxide / H₂O / 0.5 h / Heating

With hydrogenchloride; sodium hydroxide; sodium nitrate; sodium monochloroacetic acid; hydrazine hydrate; In ethanol; water;

upstream raw materials:

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

4-(p-ethoxyphenyl)thiosemicarbazide

ammonium N-(4-ethoxyphenyl)dithiocarbamate

4-Ethoxyaniline

Refernces

• 1、 Cowper,Astik,Thaker. "Preparation of some 1,2,3,4-tetrazoles". . p. 1087 - 1088. Retrieved 2007/10/02.