3-(2H-tetrazol-5-yl)benzaldehyde

Base Information

• Chemical Name: 3-(2H-tetrazol-5-yl)benzaldehyde
• CAS No.: 136689-94-6
• Molecular Formula: C8H6N4O
• Molecular Weight: 174.162
• Hs Code.: 2933990090
• European Community (EC) Number: 851-480-0
• Nikkaji Number: J2.682.444C
• ChEMBL ID: CHEMBL3938481
• Mol file: 136689-94-6.mol

Synonyms:3-(2H-tetrazol-5-yl)benzaldehyde;136689-94-6;3-(1H-TETRAZOL-5-YL)BENZALDEHYDE;3-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde;Benzaldehyde, 3-(1H-tetrazol-5-yl)-;CHEMBL3938481;MFCD18064602;benzaldehyde, 3-(2H-tetrazol-5-yl)-;SCHEMBL5318854;SCHEMBL13733284;3-(tetrazol-5-yl)-benzaldehyde;GWZICMAGCVWLAY-UHFFFAOYSA-N;3-(1H-Tetrazole-5-yl)benzaldehyde;3-(1H-Tetrazol-5-yl)-benzaldehyde;BDBM50205573;AKOS005174633;AKOS006230338;AS-31217;SY012441;EN300-1725441;A886649;Z1198180716

Chemical Property of 3-(2H-tetrazol-5-yl)benzaldehyde

Chemical Property:

• Melting Point: 196-198 °C
• Boiling Point: 416.0±47.0 °C(Predicted)
• PKA: 3.99±0.10(Predicted)
• PSA: 71.53000
• Density: 1.400±0.06 g/cm3(Predicted)
• LogP: 0.67920
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 174.05416083
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

3-(2H-Tetrazol-5-yl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2H-tetrazol-5-yl)benzaldehyde

There total 9 articles about 3-(2H-tetrazol-5-yl)benzaldehyde 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%

3-Cyanobenzaldehyde (24964-64-5) → 3-(1H-tetrazole-5-yl)benzaldehyde (136689-94-6)

Guidance literature:

With sodium azide; triethylamine;

DOI:10.1016/j.bmcl.2017.04.049

Reference yield: 78.0%

[3-(1H-tetrazol-5-yl)phenyl]methanol (179057-20-6) → 3-(1H-tetrazole-5-yl)benzaldehyde (136689-94-6)

Guidance literature:

With manganese(IV) oxide; In acetone; for 8h; Heating;

DOI:10.1021/jm9800853

Reference yield: 70.0%

5-(3-diethoxymethylphenyl)-1-triphenylmethyl-1H-tetrazole (945981-72-6) → 3-(1H-tetrazole-5-yl)benzaldehyde (136689-94-6)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1021/jm0611657

upstream raw materials:

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

3-Cyanobenzaldehyde

5-(3-diethoxymethylphenyl)-1-triphenylmethyl-1H-tetrazole

3-cyanobenzaldehyde diethyl acetal

Downstream raw materials:

3-(2-methyl-tetrazol-5-yl)-benzaldehyde