1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde

Base Information

• Chemical Name: 1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde
• CAS No.: 139454-85-6
• Molecular Formula: C10H9N3O
• Molecular Weight: 187.201
• European Community (EC) Number: 851-772-8
• Mol file: 139454-85-6.mol

Synonyms:139454-85-6;1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde;3-Benzyl-3H-[1,2,3]triazole-4-carbaldehyde;3-benzyltriazole-4-carbaldehyde;MFCD11557214;SCHEMBL4200799;AKOS006316253;SB33310;CS-0215088;EN300-220436;1H-1,2,3-Triazole-5-carboxaldehyde, 1-(phenylmethyl)-;Z1198334165

Chemical Property of 1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde

Chemical Property:

• Boiling Point: 385.3±44.0 °C(Predicted)
• PKA: -0.44±0.10(Predicted)
• PSA: 47.78000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 1.13890
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 187.074561919
• Heavy Atom Count: 14
• Complexity: 192

Purity/Quality:

97% ^*data from raw suppliers

3-Benzyl-3H-[1,2,3]triazole-4-carbaldehyde ^*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(=CN=N2)C=O

Technology Process of 1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde

There total 4 articles about 1-Benzyl-1H-1,2,3-triazole-5-carbaldehyde 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: 100.0%

1-benzyl-5-(diethoxymethyl)-1H-1,2,3-triazole (133735-82-7) → 1-benzyl-1,2,3-triazole-5-carbaldehyde (139454-85-6)

Guidance literature:

With sulfuric acid; water; In tetrahydrofuran; at 50 - 52 ℃; for 41h;

DOI:10.1021/jo301265t

Reference yield: 61.0%

1-(benzyl)-5-hydroxymethyl-1H-1,2,3-triazole (77177-16-3) → 1-benzyl-1,2,3-triazole-5-carbaldehyde (139454-85-6)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dichloromethane; dimethyl sulfoxide; at 0 - 20 ℃;

Reference yield: 54.0%

1-benzyl-4-trimethylsilyl-1H-1,2,3-triazole-5-carbaldehyde (139454-88-9) → 1-benzyl-1,2,3-triazole-5-carbaldehyde (139454-85-6)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; for 2h; Ambient temperature;

upstream raw materials:

1-benzyl-4-trimethylsilyl-1H-1,2,3-triazole-5-carbaldehyde

benzyl azide

1-(benzyl)-5-hydroxymethyl-1H-1,2,3-triazole

1-benzyl-5-(diethoxymethyl)-1H-1,2,3-triazole

Downstream raw materials:

1-(benzyl)-5-hydroxymethyl-1H-1,2,3-triazole

C₁₁H₁₁N₃O

(1-benzyl-1H-1,2,3-triazol-5-yl)(4-fluorophenyl)methanol