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

Base Information

• Chemical Name: 5-(chloromethyl)-1-phenyl-1H-tetrazole
• CAS No.: 64473-40-1
• Molecular Formula: C8H7 Cl N4
• Molecular Weight: 194.623
• Hs Code.: 2933990090
• European Community (EC) Number: 825-676-1
• DSSTox Substance ID: DTXSID40383142
• Wikidata: Q82174766
• Mol file: 64473-40-1.mol

Synonyms:5-(chloromethyl)-1-phenyl-1H-tetrazole;64473-40-1;5-(chloromethyl)-1-phenyltetrazole;5-(chloromethyl)-1-phenyl-1{H}-tetrazole;5-(chloromethyl)-1-phenyl-1H-1,2,3,4-tetrazole;MFCD03854522;SCHEMBL2212836;DTXSID40383142;N-Phenyl-5-chlormethyl-tetrazole;BBL011640;STK500618;AKOS000274742;BS-13742;FT-0679374;EN300-13807;1H-Tetrazole,5-(chloromethyl)-1-phenyl-(9CI);Z57842281;F1983-0045

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

Chemical Property:

• Vapor Pressure: 5.18E-05mmHg at 25°C
• Boiling Point: 348°C at 760 mmHg
• Flash Point: 164.3°C
• PSA: 43.60000
• Density: 1.4g/cm³
• LogP: 1.40110
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.0359239
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

5-(Chloromethyl)-1-phenyl-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)N2C(=NN=N2)CCl

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

There total 5 articles about 5-(chloromethyl)-1-phenyl-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: 95.0%

N-chloroacetyl-aniline (587-65-5) → 5-(chloromethyl)-1-phenyl-1H-tetrazole (64473-40-1)

Guidance literature:

N-chloroacetyl-aniline; With phosphorus pentachloride; In benzene; at 50 - 60 ℃;

With hydrogen azide; In benzene; at 5 - 10 ℃; for 1h; Inert atmosphere; Reflux;

DOI:10.1007/s10593-019-02533-2

Reference yield: 73.0%

chloroacetyl chloride (79-04-9) + aniline (62-53-3) → 5-(chloromethyl)-1-phenyl-1H-tetrazole (64473-40-1)

Guidance literature:

With trimethylsilylazide; trichlorophosphate; In acetonitrile; at 180 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1002/ejoc.201600317

Reference yield:

aniline (62-53-3) → 5-(chloromethyl)-1-phenyl-1H-tetrazole (64473-40-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: triethylamine / N,N-dimethyl-formamide / 0 °C / Inert atmosphere

2.1: trichlorophosphate / benzene / 2 h / 0 - 20 °C / Inert atmosphere

2.2: 5.5 h / Reflux

With triethylamine; trichlorophosphate; In N,N-dimethyl-formamide; benzene;

DOI:10.1021/acs.jmedchem.6b01281

upstream raw materials:

N-chloroacetyl-aniline

phosphorus pentachloride

benzene

chloroacetyl chloride

Downstream raw materials:

3-(1-phenyl-1H-tetrazol-5-yl)-propionic acid

dimethyl-[2-(1-phenyl-1H-tetrazol-5-ylmethoxy)-ethyl]-amine

1,1'-diphenyl-1H,1'H-5,5'-oxydimethyl-bis-tetrazole

methyl-(1-phenyl-1H-tetrazol-5-ylmethyl)-amine

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