1-Azido-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Azido-4-(trifluoromethyl)benzene
• CAS No.: 5586-13-0
• Molecular Formula: C7H4F3N3
• Molecular Weight: 187.124
• Hs Code.: 2929909090
• European Community (EC) Number: 685-694-9
• DSSTox Substance ID: DTXSID90447627
• Nikkaji Number: J469.536D
• Mol file: 5586-13-0.mol

Synonyms:1-azido-4-(trifluoromethyl)benzene;5586-13-0;4-(Trifluoromethyl)phenyl azide;SCHEMBL14481402;DTXSID90447627;1-azido-4-(trifluoromethyl)-benzene;AKOS009325066;EN300-207144;W-200436

Chemical Property of 1-Azido-4-(trifluoromethyl)benzene

Chemical Property:

• Boiling Point: 66-67 °C(Press: 15 Torr)
• Flash Point: -33°C
• PSA: 49.75000
• Density: 1.3325 g/cm3
• LogP: 3.09996
• Storage Temp.: ?20°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.03573163
• Heavy Atom Count: 13
• Complexity: 212

Purity/Quality:

95% ^*data from raw suppliers

1-Azido-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1819395
• Hazard Codes: F,T
• Statements: 11-38-48/23/24/25
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)N=[N+]=[N-]

Technology Process of 1-Azido-4-(trifluoromethyl)benzene

There total 5 articles about 1-Azido-4-(trifluoromethyl)benzene 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%

4-trifluoromethylphenylamine (455-14-1) → 1-azido-4-(trifluoromethyl)benzene (5586-13-0)

Guidance literature:

With tert.-butylnitrite; trimethylsilylazide; In acetonitrile; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1055/s-0034-1379887

Reference yield: 58.0%

p-trifluoromethylphenyl bromide (402-43-7) → 1-azido-4-(trifluoromethyl)benzene (5586-13-0)

Guidance literature:

With sodium azide; copper; diisopropylamine; L-proline; In ethanol; water; at 100 ℃; for 50h; Sealed tube;

DOI:10.14233/ajchem.2015.17551

Reference yield:

4-trifluoromethylphenylboronic acid (128796-39-4) → 1-azido-4-(trifluoromethyl)benzene (5586-13-0)

Guidance literature:

With sodium azide; copper diacetate; In methanol; at 55 ℃; for 3h;

DOI:10.1055/s-0029-1218683

upstream raw materials:

4-trifluoromethylphenylamine

4-trifluoromethylphenylboronic acid

p-trifluoromethylphenyl bromide

4-trifluoromethylphenylboronic acid pinacol ester

Downstream raw materials:

1-(4-Trifluoromethylphenyl)-5-(2-oxo-1-pyrrolidinyl)-1,2,3-triazoline

4,4′-bis(trifluoromethyl)azobenzene

1-phenyl-3-phenylcarbamoyl-6-trifluoromethyl-2-oxo-1,3-dihydrobenzimidazole

C₂₂H₂₀BF₃N₃P

Refernces

• 1、 Babin, Victor,Sallustrau, Antoine,Loreau, Olivier,Caillé, Fabien,Goudet, Amélie,Cahuzac, Hélo?se,Del Vecchio, Antonio,Taran, Frédéric,Audisio, Davide. "A general procedure for carbon isotope labeling of linear urea derivatives with carbon dioxide". supporting information. p. 6680 - 6683. Retrieved 2021/07/12.
• 2、 Aisa, Haji Akber,Cao, Jianguo,Guo, Hongmei,Huang, Guozheng,Jin, Xin,Wang, Qi,Zhao, Qingjie. "Synthesis of new derivatives of alepterolic acid via click chemistry". . p. 917 - 925. Retrieved 2021/11/16.