1-(trifluoroacetyl)-1H-benzotriazole

Base Information

• Chemical Name: 1-(trifluoroacetyl)-1H-benzotriazole
• CAS No.: 183266-61-7
• Molecular Formula: C8H4 F3 N3 O
• Molecular Weight: 215.134
• DSSTox Substance ID: DTXSID60391764
• Nikkaji Number: J822.956B
• Wikidata: Q82189466
• Mol file: 183266-61-7.mol

Synonyms:183266-61-7;1-(trifluoroacetyl)-1H-benzotriazole;1-(Trifluoromethyl)acetylbenzotriazole;1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone;1-trifluoromethylacetylbenzotriazole;1-(1H-Benzo[d][1,2,3]triazol-1-yl)-2,2,2-trifluoroethanone;1-(1H-1,2,3-benzotriazol-1-yl)-2,2,2-trifluoroethan-1-one;1H-Benzotriazole, 1-(trifluoroacetyl)-;SCHEMBL4963445;DTXSID60391764;GVQIQOIKWUOEJP-UHFFFAOYSA-N;MFCD00593044;1h-benzotriazole,1-(trifluoroacetyl)-;AKOS015889203;T71978;J-011730

Chemical Property of 1-(trifluoroacetyl)-1H-benzotriazole

Chemical Property:

• Vapor Pressure: 0.0314mmHg at 25°C
• Melting Point: 66-70 °C(lit.)
• Refractive Index: 1.581
• Boiling Point: 243.8°C at 760 mmHg
• Flash Point: 101.3°C
• PSA: 47.78000
• Density: 1.58g/cm³
• LogP: 1.63380
• Solubility.: soluble in Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 215.03064625
• Heavy Atom Count: 15
• Complexity: 268

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(Benzotriazol-1-yl)-2,2,2-trifluoroethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2C(=O)C(F)(F)F
• Uses: Reactant for:Defluorination dimerization reactions mediated by single electron transfer (SET) reagent, sodium naphthalenidePreparation of scaffolds endowed with anticancer activity against breast cancer cellsSynthesis of aspartylglycine dipeptide mimeticCoupling reactions for synthesis of carboxylic acid estersTrifluoroacetylation reactions (Trifluoroacetylating agent)

Technology Process of 1-(trifluoroacetyl)-1H-benzotriazole

There total 2 articles about 1-(trifluoroacetyl)-1H-benzotriazole 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%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + trifluoroacetic anhydride (407-25-0) → 1-(trifluoroacetyl)benzotriazole (183266-61-7)

Guidance literature:

In tetrahydrofuran; for 0.5h; Ambient temperature;

DOI:10.1021/jo961537r

Reference yield:

trifluoroacetic anhydride (407-25-0) → 1-(trifluoroacetyl)benzotriazole (183266-61-7)

Guidance literature:

In tetrahydrofuran;

Reference yield: 100.0%

(R)-1-phenyl-ethyl-amine (3886-69-9) + 1-(trifluoroacetyl)benzotriazole (183266-61-7) → 1,2,3-Benzotriazole (95-14-7,27556-51-0) + N-<(R)-(+)-α-phenylethyl>-2,2,2-trifluoroacetamide (2354-91-8,28332-81-2,39995-50-1,39995-51-2)

Guidance literature:

In tetrahydrofuran; for 4h; Ambient temperature;

DOI:10.1021/jo961537r

upstream raw materials:

1,2,3-Benzotriazole

trifluoroacetic anhydride

Downstream raw materials:

1,2,3-Benzotriazole

N-(trifluoroacetyl)piperidine

1-nitro-4-trifluoroacetoxy-benzene

N-(2-methylbutyl)-2,2,2-trifluoroacetamide