5-Benzylthio-1H-tetrazole

Base Information

• Chemical Name: 5-Benzylthio-1H-tetrazole
• CAS No.: 21871-47-6
• Molecular Formula: C8H8N4S
• Molecular Weight: 192.244
• Hs Code.: 29309090
• NSC Number: 282041
• DSSTox Substance ID: DTXSID60314332
• Nikkaji Number: J1.684.613I
• Wikidata: Q72443145
• Mol file: 21871-47-6.mol

Synonyms:5-Benzylthio-1H-tetrazole;21871-47-6;5-(Benzylthio)-1H-tetrazole;5-benzylsulfanyl-2H-tetrazole;1H-Tetrazole, 5-[(phenylmethyl)thio]-;5-[(Phenylmethyl)Thio]-1H-Tetrazole;5-Benzylthio-1H- Tetrazole;NSC282041;5-(Benzylthio)tetrazole;BTT Activator, 0.3 M;SCHEMBL22170;5-(benzylmercapto)-1h-tetrazole;DTXSID60314332;5-(Benzylthio)-1H-tetrazolesolution;MFCD00068731;5-(Benzylthio)-1H-tetrazole solution;AKOS015888142;AC-8309;NSC 282041;NSC-282041;AS-12388;5-(benzylsulfanyl)-2H-1,2,3,4-tetrazole;B3020;CS-0017811;FT-0638158;D88976;A815721;5-(Benzylthio)-1H-tetrazole, >=99.0% (HPLC);J-516761;J-670011;J-801010;BTT Activator, 0.3M, configured for (??KTA(R) and OligoPilot(R))

Chemical Property of 5-Benzylthio-1H-tetrazole

Chemical Property:

• Vapor Pressure: 2.88E-06mmHg at 25°C
• Melting Point: 135-138 °C
• Refractive Index: n20/D 1.354
• Boiling Point: 389.3 °C at 760 mmHg
• PKA: 3.94±0.24(Predicted)
• Flash Point: 189.2 °C
• PSA: 79.76000
• Density: 1.38 g/cm³
• LogP: 1.49200
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 192.04696745
• Heavy Atom Count: 13
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

5-Benzylthio-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; Xi; F
• Hazard Codes: F,Xn,Xi
• Statements: 11-20/21/22-36-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NNN=N2
• Uses: 5-Benzylthio-1H-tetrazole is used in the preparation of organosilicon compounds that have antibacterial activity. Activator employed in oligonucleotide synthesis1.

Technology Process of 5-Benzylthio-1H-tetrazole

There total 6 articles about 5-Benzylthio-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: 98.0%

potassium thioacyanate (333-20-0) + benzyl bromide (100-39-0) → benzyl tetrazol-5-yl sulphide (21871-47-6)

Guidance literature:

potassium thioacyanate; benzyl bromide; In ethanol; at 78 ℃; for 1h;

With sodium azide; zinc(II) chloride; In ethanol; at 50 ℃; for 1.5h;

DOI:10.1134/S1070363217060305

Reference yield: 93.0%

benzyl thiocyanate (3012-37-1) → benzyl tetrazol-5-yl sulphide (21871-47-6)

Guidance literature:

With sodium azide; L-proline; In propan-1-ol; Resolution of racemate; Green chemistry;

DOI:10.1055/s-0036-1591534

Reference yield:

benzyl chloride (100-44-7) + thiosemicarbazide (79-19-6) → benzyl tetrazol-5-yl sulphide (21871-47-6)

Guidance literature:

With sodium nitrite; In ethanol; water; ethyl acetate;

upstream raw materials:

S-Benzylisothiosemicarbazide

benzyl thiocyanate

benzyl chloride

thiosemicarbazide

Downstream raw materials:

benzylthiopyrazoline

5-(benzylthio)tetrazole