1-benzyl-5-(chloromethyl)-1H-tetrazole

Base Information

• Chemical Name: 1-benzyl-5-(chloromethyl)-1H-tetrazole
• CAS No.: 73963-43-6
• Molecular Formula: C9H9 Cl N4
• Molecular Weight: 208.65
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50503753
• Nikkaji Number: J2.699.101C
• Wikidata: Q82357784
• Mol file: 73963-43-6.mol

Synonyms:1-benzyl-5-(chloromethyl)-1H-tetrazole;73963-43-6;1-benzyl-5-(chloromethyl)tetrazole;1H-Tetrazole,5-(chloromethyl)-1-(phenylmethyl)-;1-benzyl-5-(chloromethyl)-1H-1,2,3,4-tetrazole;SCHEMBL5592781;DTXSID50503753;MFCD08444350;AKOS000119295;AT34524;LS-09674;EN300-25383

Chemical Property of 1-benzyl-5-(chloromethyl)-1H-tetrazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 67-68 °C
• Refractive Index: 1.653
• Boiling Point: 415.704°C at 760 mmHg
• PKA: 0.76±0.10(Predicted)
• Flash Point: 205.211°C
• PSA: 43.60000
• Density: 1.349g/cm³
• LogP: 1.46020
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.0515740
• Heavy Atom Count: 14
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

1-benzyl-5-(chloromethyl)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=NN=N2)CCl

Technology Process of 1-benzyl-5-(chloromethyl)-1H-tetrazole

There total 5 articles about 1-benzyl-5-(chloromethyl)-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: 83.0%

N-Benzyl-2-chloro-acetimidoyl chloride (75470-97-2) → 1-benzyl-5-(chloromethyl)-1H-tetrazole (73963-43-6)

Guidance literature:

With tris-(2-chloro-ethyl)-amine; In benzene;

DOI:10.1016/S0040-4039(00)78581-9

Reference yield: 63.0%

methyl chloroacetate (96-34-4) + benzylamine (100-46-9) → 1-benzyl-5-(chloromethyl)-1H-tetrazole (73963-43-6)

Guidance literature:

With trimethylsilylazide; trichlorophosphate; In acetonitrile; at 180 ℃; for 0.416667h; Microwave irradiation;

DOI:10.1002/ejoc.201600317

Reference yield: 54.0%

N-benzyl-2-chloroacetamide (2564-06-9) → 1-benzyl-5-(chloromethyl)-1H-tetrazole (73963-43-6)

Guidance literature:

N-benzyl-2-chloroacetamide; With phosphorus pentachloride; In toluene; at 20 ℃; for 2h; Cooling with ice;

With sodium azide; In water; toluene; at 20 ℃; for 5.5h; Reflux;

DOI:10.3390/molecules201219848

upstream raw materials:

N-benzyl-2-chloroacetamide

N-Benzyl-2-chloro-acetimidoyl chloride

benzylamine

methyl chloroacetate

Downstream raw materials:

1-benzyl-5-phenoxymethyl-1H-tetrazole

(1-Benzyl-1H-tetrazol-5-ylmethyl)-phosphonic acid diethyl ester

3-(1-Benzyl-1H-tetrazol-5-ylmethylsulfanyl)-propionic acid

Dithiocarbonic acid S-(1-benzyl-1H-tetrazol-5-ylmethyl) ester O-ethyl ester