1-Ethylbenzotriazole

Base Information

• Chemical Name: 1-Ethylbenzotriazole
• CAS No.: 16584-05-7
• Molecular Formula: C8H9 N3
• Molecular Weight: 147.18
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40168032
• Nikkaji Number: J49.099G
• Wikidata: Q83037548
• ChEMBL ID: CHEMBL4097403
• Mol file: 16584-05-7.mol

Synonyms:1-Ethylbenzotriazole;16584-05-7;1-ethyl-1H-1,2,3-benzotriazole;1-ETHYL-1H-BENZOTRIAZOLE;1H-Benzotriazole,1-ethyl-;1H-BENZOTRIAZOLE, 1-ETHYL-;BRN 0127548;Benzotriazole, 1-ethyl-;CHEMBL4097403;1-Ethyl-1H-benzo[d][1,2,3]triazole;4-26-00-00096 (Beilstein Handbook Reference);starbld0041491;SCHEMBL45852;Benzotriazole, 1-ethyl- (6CI);DTXSID40168032;BDBM50234606;1H-1,2,3-benzotriazole, 1-ethyl-;LS-41546

Chemical Property of 1-Ethylbenzotriazole

Chemical Property:

• Vapor Pressure: 0.00672mmHg at 25°C
• Boiling Point: 279.7°Cat760mmHg
• PKA: 1.47±0.30(Predicted)
• Flash Point: 122.9°C
• PSA: 30.71000
• Density: 1.19g/cm³
• LogP: 1.45120
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.079647300
• Heavy Atom Count: 11
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

1-Ethyl-1H-1,2,3-benzotriazole 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=CC=CC=C2N=N1

Technology Process of 1-Ethylbenzotriazole

There total 29 articles about 1-Ethylbenzotriazole 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: 86.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + orthoformic acid triethyl ester (122-51-0) → 1-ethylbenzotriazole (16584-05-7) + (benzotriazol-1-yl)diethoxymethane (161806-75-3)

Guidance literature:

In various solvent(s); for 20h; Heating;

DOI:10.1021/jo9612335

Reference yield: 83.0%

3-benzyl-1-ethyl-1H-1,2,3-benzotriazol-3-ium bromide (1334478-49-7) → 1-ethylbenzotriazole (16584-05-7) + (E)-1,2-diphenyl-ethene (103-30-0)

Guidance literature:

With sodium hydride; In dimethyl sulfoxide; at 20 ℃; stereoselective reaction;

DOI:10.1055/s-0030-1260814

Reference yield: 75.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + C3H6Cl3O2P (42003-33-8) → 1-ethylbenzotriazole (16584-05-7)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 5 ℃; for 1h;

upstream raw materials:

1,2,3-Benzotriazole

ethyl bromide

ethyl 1H-benzo[d][1,2,3]triazole-1-carboxylate

N-ethyl-benzene-1,2-diamine

Downstream raw materials:

1-isopropyl-1H-benzotriazole