5-(2-Chloroethyl)-1H-tetrazole

Base Information

• Chemical Name: 5-(2-Chloroethyl)-1H-tetrazole
• CAS No.: 18755-46-9
• Molecular Formula: C3H5ClN4
• Molecular Weight: 132.553
• Hs Code.: 2933990090
• European Community (EC) Number: 606-112-1
• DSSTox Substance ID: DTXSID00362539
• Nikkaji Number: J1.436.883C
• Wikidata: Q72450323
• Mol file: 18755-46-9.mol

Synonyms:18755-46-9;5-(2-Chloroethyl)-1H-tetrazole;5-Chloroethyl-1H-tetrazole;5-(2-chloroethyl)-2H-tetrazole;5-(2-Chloroethyl)tetrazole;5-(2-CHLORO-ETHYL)-2H-TETRAZOLE;1H-Tetrazole, 5-(2-chloroethyl)-;MFCD00123349;5-(2-chloroethyl)-1H-1,2,3,4-tetrazole;SCHEMBL1000140;DTXSID00362539;STK682546;AKOS005597020;AKOS006220522;AB16838;AC-8307;AS-30692;SY031270;AM20090096;FT-0601278;EN300-183231;A813157;J-516096

Chemical Property of 5-(2-Chloroethyl)-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Melting Point: 100-105 °C
• Refractive Index: 1.553
• Boiling Point: 298.4 °C at 760 mmHg
• PKA: 4?+-.0.10(Predicted)
• Flash Point: 162.4 °C
• PSA: 54.46000
• Density: 1.446 g/cm³
• LogP: -0.01900
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 132.0202739
• Heavy Atom Count: 8
• Complexity: 68.3

Purity/Quality:

99% ^*data from raw suppliers

5-(2-Chloroethyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 5-36/37/38-41-37/38-22
• Safety Statements: 15-16-39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCl)C1=NNN=N1

Technology Process of 5-(2-Chloroethyl)-1H-tetrazole

There total 3 articles about 5-(2-Chloroethyl)-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: 89.0%

3-Chloropropionitrile (542-76-7) → 5-(2-chloroethyl)-1H-tetrazole (18755-46-9)

Guidance literature:

With trimethylsilylazide; trimethylaluminum; In toluene; at 80 ℃;

DOI:10.1016/S0040-4039(00)61437-5

Reference yield:

chloroacetonitrile (107-14-2) → 5-(β-chloroethyl)tetrazole (18755-46-9)

Guidance literature:

With aluminum (III) chloride; sodium azide; In tetrahydrofuran; at 20 - 70 ℃; for 24h;

Reference yield:

→ 5-(2-chloroethyl)-1H-tetrazole (18755-46-9)

Guidance literature:

ClCH2CH2CN,NaN3,THF,24h,60-65grad,HCl;

upstream raw materials:

3-Chloropropionitrile

chloroacetonitrile

Downstream raw materials:

5-vinyltetrazole

5-vinyl-1,2,3,4-tetrazole

1-(4-(2-(5-((4-(2-(1H-tetrazol-5-yl)ethyl)piperazin-1-yl)methyl)pyridin-2-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-cyclopropylurea

5-(2-chloro-ethyl)-1-trityl-1H-tetrazole

Refernces

• 1、 Le,Rees,Sivadasan. "From tetrazoles via hydrazonoyl chlorides to 1,3,4-thiadiazole oligomers". . p. 9407 - 9411. Retrieved 2007/10/03.
• 2、 -. "4-Me-1-(2-(1H-tetrazol-5-yl)ethyl)benzene sulfonate and N-2-(1H-tetrazol-5-yl)ethyl methanesulfonamide". . . Retrieved 2008/06/13.