3,4,5-Trifluoroaniline

Base Information

• Chemical Name: 3,4,5-Trifluoroaniline
• CAS No.: 163733-96-8
• Molecular Formula: C6H4F3N
• Molecular Weight: 147.1
• Hs Code.: 29214200
• DSSTox Substance ID: DTXSID40369320
• Nikkaji Number: J647.719D
• Wikidata: Q72510802
• Mol file: 163733-96-8.mol

Synonyms:3,4,5-Trifluoroaniline;163733-96-8;Benzenamine, 3,4,5-trifluoro-;3,4,5-trifluorobenzenamine;MFCD00083522;3,4,5-trifluorophenylamine;3,4,5-trifluoraniline;SCHEMBL111459;SZRDJHHKIJHJHQ-UHFFFAOYSA-;3,4,5-Trifluoroaniline, 98%;DTXSID40369320;SZRDJHHKIJHJHQ-UHFFFAOYSA-N;STK503740;AKOS005064042;AC-3705;CS-W007339;GS-6660;A3636;AM20060186;FT-0602463;T2355;EN300-65649;J-010082;InChI=1/C6H4F3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2

Chemical Property of 3,4,5-Trifluoroaniline

Chemical Property:

• Appearance/Colour: pale brown crystalline powder
• Vapor Pressure: 0.325mmHg at 25°C
• Melting Point: 58-62 °C
• Refractive Index: 1.495
• Boiling Point: 200.4 °C at 760 mmHg
• PKA: 2.63±0.10(Predicted)
• Flash Point: 82.4 °C
• PSA: 26.02000
• Density: 1.409 g/cm³
• LogP: 2.26730
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Soluble in methanol (almost transparency). Insoluble in water.
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 147.02958362
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99% ^*data from raw suppliers

3,4,5-Trifluoroaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-38-21/22
• Safety Statements: 26-36-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)F)F)N
• Uses: 3,4,5-Trifluoroaniline and other halogenated anilines have been used to study Cytochrome P450 2E1/2A6-selective inhibition on metabolic activation of dimethylnitrosamine in human liver microsomes

Technology Process of 3,4,5-Trifluoroaniline

There total 6 articles about 3,4,5-Trifluoroaniline 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: 95.1%

3,4,5-trifluoro-1-bromobenzene (138526-69-9) → 3,4,5-trifluoro aniline (163733-96-8)

Guidance literature:

With ammonium hydroxide; at 160 ℃; for 10h; under 11251.1 Torr; Temperature; Pressure; Autoclave;

Reference yield: 71.0%

1-Acetylamino-2,3,4,5,6-pentafluorobenzen (653-22-5) → 3,4,5-trifluoro aniline (163733-96-8)

Guidance literature:

1-Acetylamino-2,3,4,5,6-pentafluorobenzen; With dichlorobis(1,10-phenanthroline)nickel(II); zinc; In 1-methyl-pyrrolidin-2-one; water; at 70 ℃; for 6h; Inert atmosphere;

With sodium hydroxide; In water; at 20 ℃; for 1h;

DOI:10.1007/s11172-009-0322-x

Reference yield: 50.0%

1,2,3,5-tetrafluorobenzene (2367-82-0) → 3,4,5-trifluoro aniline (163733-96-8)

Guidance literature:

With sodium amide; In ammonia; at -60 ℃; for 0.5h;

upstream raw materials:

1,2,3,5-tetrafluorobenzene

N-(3,4,5-trifluorophenyl)acetamide

1-Acetylamino-2,3,4,5,6-pentafluorobenzen

3,4,5-trifluoro-1-bromobenzene

Downstream raw materials:

1,2,3-trifluorobenzene

C₁₂H₈F₃N₅O₃S

(3-fluoro-phenyl)-(3,4,5-trifluoro-phenylamino)-acetic acid methyl ester

5-azido-1,2,3-trifluorobenzene

Refernces

• 1、 Prikhod'Kv,Adonin, N. Yu.,Parmon. "Activation of C-F bonds in ionic liquids catalyzed by nickel complex compounds". . p. 33 - 38. Retrieved 2013/11/19.
• 2、 Prikhodko,Adonin,Parmon. "Reaction of pentafluoroacetanilide with zinc catalyzed by nickel complexes". . p. 2304 - 2310. Retrieved 2014/05/06.