3-Amino-5-fluorobenzotrifluoride

Base Information

• Chemical Name: 3-Amino-5-fluorobenzotrifluoride
• CAS No.: 454-67-1
• Molecular Formula: C7H5F4N
• Molecular Weight: 179.117
• Hs Code.: 2921420090
• European Community (EC) Number: 630-613-4
• DSSTox Substance ID: DTXSID30371018
• Wikidata: Q72437190
• Mol file: 454-67-1.mol

Synonyms:3-Amino-5-fluorobenzotrifluoride;454-67-1;3-fluoro-5-(trifluoromethyl)aniline;3-fluoro-5-trifluoromethylaniline;MFCD00061315;Benzenamine, 3-fluoro-5-(trifluoromethyl)-;3-Fluoro-5-trifluoromethyl-phenylamine;3-fluoro-5-trifluorobenzenamine;3-Fluoro-5-trifluoromethyl-aniline;5-fluoro-3-(trifluoromethyl)aniline;SCHEMBL131491;DTXSID30371018;CL8428;PC1075;3-Fluoro-5-(trifluoromethyl)-aniline;AKOS006229593;AC-3697;CS-W017289;PS-8551;3-amino-5-fluoro-trifluoromethylbenzene;SY038241;AM20060175;FT-0615003;A19767;EN300-160516;3-Fluoro-5-(trifluoromethyl)aniline, AldrichCPR;J-511650;3-Fluoro-5-(trifluoromethyl)aniline

Chemical Property of 3-Amino-5-fluorobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Vapor Pressure: 0.929mmHg at 25°C
• Melting Point: 146-148
• Refractive Index: 1.456
• Boiling Point: 186.8 °C at 760 mmHg
• PKA: 2.36±0.10(Predicted)
• Flash Point: 75.7 °C
• PSA: 26.02000
• Density: 1.383 g/cm³
• LogP: 3.00790
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 179.03581181
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

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

3-Amino-5-fluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, Xn
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1N)F)C(F)(F)F

Technology Process of 3-Amino-5-fluorobenzotrifluoride

There total 3 articles about 3-Amino-5-fluorobenzotrifluoride 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:

2-bromo-5-fluoro-1-nitro-3-trifluoromethyl-benzene (917391-24-3) → 3-fluoro-5-trifluoromethylaniline (454-67-1)

Guidance literature:

With hydrogen; triethylamine; palladium 10% on activated carbon; In ethanol; at 20 - 25 ℃; for 20h;

Reference yield:

1-fluoro-3-(trifluoromethyl)-5-nitrobenzene (454-73-9) → 3-fluoro-5-trifluoromethylaniline (454-67-1)

Guidance literature:

With hydrazine hydrate; nickel;

Reference yield:

3,5-dinitrobenzotrifluoride (401-99-0) → 3-fluoro-5-trifluoromethylaniline (454-67-1)

Guidance literature:

Multi-step reaction with 2 steps

1: fluoride ion

2: hydrazine hydrate / Raney nickel

With fluoride; hydrazine hydrate; nickel; 1: Substitution / 2: Reduction;

upstream raw materials:

1-fluoro-3-(trifluoromethyl)-5-nitrobenzene

3,5-dinitrobenzotrifluoride

2-bromo-5-fluoro-1-nitro-3-trifluoromethyl-benzene

Downstream raw materials:

4-[1-(4-tert-Butylphenyl)-3-(3-fluoro-5-trifluoromethylphenyl)ureidomethyl]-N-(5-oxo-4,5-dihydro[1,2,4]oxadiazol-3-ylmethyl)benzamide

3-fluoro-5-(trifluoromethyl)phenyl isocyanate

2-chloro-N-(3-fluoro-5-trifluoromethylphenyl)-acetamide

C₃₃H₃₂F₄N₄O

Refernces

• 1、 Mishani,Bonasera,Rozen,Ortu,Gazit,Levitzki. "Fluorinated EGFR-TK inhibitor-based tracers for PET". . p. S27-S29. Retrieved 2007/10/03.