1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one

Base Information

• Chemical Name: 1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one
• CAS No.: 58068-80-7
• Molecular Formula: C14H19N3O
• Molecular Weight: 245.324
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70389273
• Nikkaji Number: J202.076I
• Wikidata: Q82184896
• Mol file: 58068-80-7.mol

Synonyms:58068-80-7;1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one;1-OCTANOYLBENZOTRIAZOLE;1-(benzotriazol-1-yl)octan-1-one;N-OCTANOYL BENZOTRIAZOLE;1-Octanoyl benzotriazole;n-octanoylbenzotriazole;1-Octanoyl-1H-benzotriazole;SCHEMBL534984;DTXSID70389273;MFCD00690106;AKOS000741911;DS-4234;1-(1H-Benzotriazol-1-yl)octan-1-one;CS-0152292;FT-0608180;F11447;A869532

Chemical Property of 1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one

Chemical Property:

• Vapor Pressure: 5.9E-06mmHg at 25°C
• Refractive Index: 1.582
• Boiling Point: 379.3°C at 760 mmHg
• PKA: -0.40±0.30(Predicted)
• Flash Point: 183.2°C
• PSA: 47.78000
• Density: 1.12g/cm³
• LogP: 3.43200
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 245.152812238
• Heavy Atom Count: 18
• Complexity: 270

Purity/Quality:

98%min ^*data from raw suppliers

1-(1H-Benzotriazol-1-yl)-1-octanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)N1C2=CC=CC=C2N=N1
• Uses: 1-(1H-Benzotriazol-1-yl)-1-octanone is a useful intermediate, which is used in several types of reactions such as the prearation of N-acylpiperidines via acylation.

Technology Process of 1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one

There total 3 articles about 1-(1H-Benzo[d][1,2,3]triazol-1-yl)octan-1-one 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%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + Octanoic acid (124-07-2) → 1-(n-octanoyl)benzotriazole (58068-80-7)

Guidance literature:

Octanoic acid; With iodine; triphenylphosphine; In dichloromethane; at 0 ℃; for 0.5h;

1,2,3-Benzotriazole; In dichloromethane; at 0 ℃; for 0.166667h;

With triethylamine; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1002/ejoc.201403076

Reference yield: 83.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + n-octanoic acid chloride (111-64-8) → 1-(n-octanoyl)benzotriazole (58068-80-7)

Guidance literature:

In N,N-dimethyl-formamide; Ambient temperature;

Reference yield:

carbon oxide sulfide (463-58-1) + n-heptylmagnesium bromide (13125-66-1) + 1-((trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole (117632-84-5) → 1-(n-octanoyl)benzotriazole (58068-80-7)

Guidance literature:

Yield given. Multistep reaction; 1.) THF, ether, 20 deg C, 30 min, 2.) THF, ether, a) 0 deg C 30 min, b) 20 deg C, 5 h;

upstream raw materials:

carbon oxide sulfide

n-heptylmagnesium bromide

1-((trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole

1,2,3-Benzotriazole

Downstream raw materials:

octanoic acid, morpholide