methyl 3-(1H-tetrazol-5-yl)benzoate

Base Information

• Chemical Name: methyl 3-(1H-tetrazol-5-yl)benzoate
• CAS No.: 148345-63-5
• Molecular Formula: C9H8N4O2
• Molecular Weight: 204.188
• Hs Code.: 2933990090
• European Community (EC) Number: 836-151-1
• DSSTox Substance ID: DTXSID70441401
• Nikkaji Number: J545.326G
• Wikidata: Q82258162
• Mol file: 148345-63-5.mol

Synonyms:148345-63-5;Methyl 3-(5-Tetrazolyl)benzoate;methyl 3-(1H-tetrazol-5-yl)benzoate;Methyl 3-(2H-tetrazol-5-yl)benzoate;methyl 3-(2H-1,2,3,4-tetrazol-5-yl)benzoate;Benzoic acid, 3-(2H-tetrazol-5-yl)-, methyl ester;5-(3-Methoxycarbonylphenyl)tetrazole;3-(2H-tetrazol-5-yl)Benzoic acid methyl ester;SCHEMBL1505455;Methyl3-(5-Tetrazolyl)benzoate;DTXSID70441401;XHDHEDITROOBDC-UHFFFAOYSA-N;YFA34563;AC4355;MFCD20134211;AKOS017277010;AKOS027256877;methyl 3-(1H-tetraazol-5-yl)benzoate;5-fluoro-6-bromo-1H-indolin-2,3-dione;CS-16234;SY016092;CS-0093927;FT-0747294;EN300-91317;3-(1H-Tetrazol-5-yl)benzoic acid methyl ester;3-(2H-Tetrazol-5-yl)-benzoic acid methyl ester;A925077;Z99035019

Chemical Property of methyl 3-(1H-tetrazol-5-yl)benzoate

Chemical Property:

• PSA: 80.76000
• LogP: 0.65330
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.06472551
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-(5-Tetrazolyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)C2=NNN=N2

Technology Process of methyl 3-(1H-tetrazol-5-yl)benzoate

There total 4 articles about methyl 3-(1H-tetrazol-5-yl)benzoate 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: 99.0%

methyl 3-cyanobenzoate (13531-48-1) → methyl 3-(1H-tetrazol-5-yl)benzoate (148345-63-5)

Guidance literature:

With sodium azide; ammonium chloride; In N,N-dimethyl-formamide; at 120 ℃; for 2.5h;

DOI:10.1021/jm9800853

Reference yield: 93.0%

4-cyanobenzoic acid methyl ester (1129-35-7) → methyl 3-(1H-tetrazol-5-yl)benzoate (148345-63-5)

Guidance literature:

4-cyanobenzoic acid methyl ester; With sodium azide; zinc dibromide; In water; isopropyl alcohol; for 24h; Reflux;

With hydrogenchloride; In water; ethyl acetate; for 24h;

DOI:10.1021/acs.inorgchem.6b00530

Reference yield:

3-Cyanobenzoic acid (1877-72-1) → methyl 3-(1H-tetrazol-5-yl)benzoate (148345-63-5)

Guidance literature:

Multi-step reaction with 3 steps

1: POCl₃, DMF / ethyl acetate / 0.5 h / 5 °C

2: ethyl acetate / 18 h / Ambient temperature

3: 99 percent / NaN₃, NH₄Cl / dimethylformamide / 2.5 h / 120 °C

With sodium azide; ammonium chloride; N,N-dimethyl-formamide; trichlorophosphate; In ethyl acetate; N,N-dimethyl-formamide;

DOI:10.1021/jm9800853

upstream raw materials:

methyl 3-cyanobenzoate

3-Cyanobenzoic acid

3-cyanobenzoyl chloride

4-cyanobenzoic acid methyl ester

Downstream raw materials:

[3-(1H-tetrazol-5-yl)phenyl]methanol

C₁₅H₁₂FN₅O

3-(1H-tetrazol-5-yl)benzoic acid

3-[5-(2-chlorophenyl)-[1,3,4]oxadiazol-2-yl]-benzoic acid methyl ester