1H-Benzotriazole, 4,5,6,7-tetrahydro-

Base Information

• Chemical Name: 1H-Benzotriazole, 4,5,6,7-tetrahydro-
• CAS No.: 6789-99-7
• Molecular Formula: C6H9 N3
• Molecular Weight: 123.158
• Hs Code.: 2933990090
• European Community (EC) Number: 229-858-6
• DSSTox Substance ID: DTXSID4064476
• Nikkaji Number: J38.322H
• Wikidata: Q81991587
• Mol file: 6789-99-7.mol

Synonyms:6789-99-7;1H-Benzotriazole, 4,5,6,7-tetrahydro-;4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole;4,5,6,7-Tetrahydro-1H-benzotriazole;EINECS 229-858-6;4,5,6,7-tetrahydro-2H-benzotriazole;SCHEMBL502147;DTXSID4064476;AKOS028112560;4,5,6,7-tetrahydro-2H-1,2,3-benzotriazole;EN300-269359;F73364;Z2472465848

Chemical Property of 1H-Benzotriazole, 4,5,6,7-tetrahydro-

Chemical Property:

• Vapor Pressure: 0.00223mmHg at 25°C
• Boiling Point: 298.6°C at 760 mmHg
• PKA: 9.7[at 20 ℃]
• Flash Point: 145.2°C
• PSA: 41.57000
• Density: 1.219g/cm³
• LogP: 0.68350
• Water Solubility.: 18.4g/L at 20℃
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.079647300
• Heavy Atom Count: 9
• Complexity: 92.5

Purity/Quality:

99.9% ^*data from raw suppliers

1H-Benzotriazole,4,5,6,7-tetrahydro- ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=NNN=C2C1

Technology Process of 1H-Benzotriazole, 4,5,6,7-tetrahydro-

There total 7 articles about 1H-Benzotriazole, 4,5,6,7-tetrahydro- 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: 84.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 4,5,6,7-tetrahydro-1H-benzo[d][1,2,3]triazole (6789-99-7)

Guidance literature:

With 4-nitrophenyl azide; ammonium acetate; In N,N-dimethyl-formamide; at 80 ℃; for 12h; regiospecific reaction;

DOI:10.1039/c6cc03744e

Reference yield: 75.0%

1-Acetyl-4,5,6,7-tetrahydro-1H-benzotriazol (74581-99-0) → 4,5,6,7-tetrahydro-1H-benzo[d][1,2,3]triazole (6789-99-7)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Heating;

Reference yield:

C15H22N2O4S → 4,5,6,7-tetrahydro-1H-benzo[d][1,2,3]triazole (6789-99-7)

Guidance literature:

With ammonia; In methanol; at 140 ℃; for 0.0833333h; regiospecific reaction; Microwave irradiation; Sealed tube;

DOI:10.1002/anie.201915944

upstream raw materials:

1-Acetyl-4,5,6,7-tetrahydro-1H-benzotriazol

3-Brom-2-methoxy-1-cyclohexen

(2-Methoxy-1-cyclohexen-1-yl)triphenylphosphonium-bromid

2-(triphenylphosphoranylidene)cyclohexanone

Refernces

• 1、 Clark, Peter R.,Hayes, Jerome F.,Tomkinson, Nicholas C. O.,Williams, Glynn D.. "A Scalable Metal-, Azide-, and Halogen-Free Method for the Preparation of Triazoles". supporting information. p. 6740 - 6744. Retrieved 2020/03/23.
• 2、 Oehler, Elisabeth,Zbiral, Erich. "Reactions with Organophosphorus Compounds, XLV. A New Synthesis of (2-Oxocycloalkylidene)triphenylphosphoranes". . p. 2326 - 2331. Retrieved 2007/10/02.