5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole

Base Information

• Chemical Name: 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole
• CAS No.: 175205-09-1
• Molecular Formula: C9H4F6N4
• Molecular Weight: 282.148
• Hs Code.: 2933990090
• European Community (EC) Number: 683-655-0
• DSSTox Substance ID: DTXSID50347331
• Wikidata: Q82121137
• Mol file: 175205-09-1.mol

Synonyms:175205-09-1;5-[3,5-Bis(trifluoromethyl)phenyl]tetrazole;5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole;KG-548;5-(3,5-bis(trifluoromethyl)phenyl)-1H-tetrazole;5-[3,5-Bis(trifluoromethyl)phenyl]-1H-tetrazole;5-[3,5-bis(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazole;5-(3,5-bis(trifluoromethyl)phenyl)-2H-tetrazole;2H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-;Maybridge1_006968;YSZCJ001;SCHEMBL703841;1H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-;SCHEMBL13113127;HMS561E16;DTXSID50347331;AC1989;MFCD00052524;AKOS015852868;AKOS030757481;AS-68055;HY-120087;BB 0259663;CS-0069473;FT-0619893;5-[3,5-bis-(Trifluoromethyl)phenyl]tetrazole;EN300-267706;A811929;J-011083;5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetraazole #;BRD-K64480308-001-01-9;1,3-Bis(trifluoromethyl)-5-(1H-tetrazol-5-yl)benzene;Z2235812867

Chemical Property of 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole

Chemical Property:

• Melting Point: 177-180oC
• Boiling Point: 298.2±50.0 °C(Predicted)
• PKA: 3.59±0.10(Predicted)
• Flash Point: 5℃
• PSA: 54.46000
• Density: 1.569±0.06 g/cm3(Predicted)
• LogP: 2.90430
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 282.03401512
• Heavy Atom Count: 19
• Complexity: 295

Purity/Quality:

98%min ^*data from raw suppliers

KG-548 70-77 g/L (Activator 42 content, titration) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25-36/37/38
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NNN=N2

Technology Process of 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole

There total 2 articles about 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole 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:

3,5-bis(trifluoromethyl)benzonitrile (27126-93-8) → 5-(3,5-bis(trifluoromethyl)phenyl)-1H-tetrazole (175205-09-1)

Guidance literature:

With hydrogenchloride; citric acid; zinc dibromide; In sodium hydroxide; water; ethyl acetate; acetonitrile;

Reference yield:

→ 5-(3,5-bis(trifluoromethyl)phenyl)-1H-tetrazole (175205-09-1)

Guidance literature:

upstream raw materials:

3,5-bis(trifluoromethyl)benzonitrile

Refernces