1-Phenyl-1H-1,2,3-triazole

Base Information

• Chemical Name: 1-Phenyl-1H-1,2,3-triazole
• CAS No.: 1453-81-2
• Molecular Formula: C8H7 N3
• Molecular Weight: 145.164
• Hs Code.: 2933990090
• NSC Number: 111902
• DSSTox Substance ID: DTXSID40296829
• Nikkaji Number: J239.077I
• Wikidata: Q82037613
• ChEMBL ID: CHEMBL2148096
• Mol file: 1453-81-2.mol

Synonyms:1-Phenyl-1H-1,2,3-triazole;1453-81-2;1-phenyltriazole;1H-1,2,3-Triazole, 1-phenyl-;1-Phenyl-1,2,3-triazole;N-phenyltriazole;1-phenyl triazole;NSC111902;1-Phenyl-1,3-triazole;SCHEMBL75570;CHEMBL2148096;1H-1,3-Triazole, 1-phenyl-;DTXSID40296829;1-phenyl-1H-[1,2,3]triazole;BAA45381;1-Phenyl-1H-1,2,3-triazole #;AKOS000281780;NSC-111902;AS-76299;CS-0156120;FT-0716834;D94521;EN300-125554;A808357;A808417;Z1198181362

Chemical Property of 1-Phenyl-1H-1,2,3-triazole

Chemical Property:

• Boiling Point: 280.2°Cat760mmHg
• Flash Point: 123.2°C
• PSA: 30.71000
• Density: 1.16g/cm³
• LogP: 1.26730
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.063997236
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

98%min ^*data from raw suppliers

1-phenyl-1h-1,2,3-triazole ^*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=CN=N2

Technology Process of 1-Phenyl-1H-1,2,3-triazole

There total 48 articles about 1-Phenyl-1H-1,2,3-triazole 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%

calcium carbide (75-20-7) + Phenyl azide (622-37-7) → 1-phenyl-1,2,3-triazole (1453-81-2)

Guidance literature:

With copper diacetate; triethylamine; In 1,4-dioxane; water; at 30 ℃; for 72h; Sealed tube;

DOI:10.1002/ejoc.202101085

Reference yield: 97.0%

difluoroacetaldehyde N-tosylhydrazone + aniline (62-53-3) → 1-phenyl-1,2,3-triazole (1453-81-2)

Guidance literature:

With sodium hydride; In ethyl acetate; at 40 ℃;

DOI:10.1016/j.cclet.2021.09.008

Reference yield: 97.0%

C11H16N2O4S + aniline (62-53-3) → 1-phenyl-1,2,3-triazole (1453-81-2)

Guidance literature:

With acetic acid; In methanol; water; at 75 ℃; for 16h; Sealed tube;

DOI:10.1016/j.tetlet.2020.152483

upstream raw materials:

Phenyl azide

acetylene

1-ethenyl-2-pyrrolidinone

dimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

Downstream raw materials:

dimethyl 1-phenyl-1H-pyrazole-3,4-dicarboxylate

4-bromo-1-phenyl-1H-[1,2,3]triazole

3-phenyl-5-chloro-1,2,3-triazole-1-oxide

3-phenyl-5-hydroxy-1,2,3-triazole-1-oxide

Refernces

• 1、 Aubagnac et al.. "-". . p. 571,572,573,574. Retrieved 1978.
• 2、 Voronin, Vladimir V.,Ledovskaya, Maria S.,Rodygin, Konstantin S.,Ananikov, Valentine P.. "Cycloaddition Reactions of in situ Generated C2D2 in Dioxane: Efficient Synthetic Approach to D2-Labeled Nitrogen Heterocycles". . p. 5640 - 5648. Retrieved 2021/11/11.
• 3、 Bi, Xihe,Ning, Yongquan,Sivaguru, Paramasivam,Wang, Hongwei,Zanoni, Giuseppe. "[4 + 1] Annulation of in situ generated azoalkenes with amines: A powerful approach to access 1-substituted 1,2,3-triazoles". supporting information. . Retrieved 2021/09/30.