1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one

Base Information

• Chemical Name: 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one
• CAS No.: 23516-79-2
• Molecular Formula: C8H6F3NO
• Molecular Weight: 189.137
• Hs Code.: 2922399090
• European Community (EC) Number: 245-709-8
• UNII: KT8SA3W67Z
• DSSTox Substance ID: DTXSID50178102
• Nikkaji Number: J228.986E
• Wikidata: Q72442687
• Mol file: 23516-79-2.mol

Synonyms:23516-79-2;1-(4-aminophenyl)-2,2,2-trifluoroethanone;1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one;1-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone;4-(Trifluoroacetyl)aniline;4-trifluoroacetylaniline;4'-amino-2,2,2-trifluoroacetophenone;MFCD05663790;Ethanone, 1-(4-aminophenyl)-2,2,2-trifluoro-;KT8SA3W67Z;1-(4-amino-phenyl)-2,2,2-trifluoro-ethanone;EINECS 245-709-8;UNII-KT8SA3W67Z;P-TRIFLUOROACETYLANILINE;SCHEMBL1851024;DTXSID50178102;P-(TRIFLUOROACETYL)ANILINE;BCP11220;BBL101923;STL555720;AKOS005070524;4M-508S;CS-W000381;(4-aminophenyl)-2,2,2-trifluoroethanone;SY106788;FT-0601089;10.14272/GHGLSQSKVJUUNZ-UHFFFAOYSA-N;EN300-341815;A816760;A817046;doi:10.14272/GHGLSQSKVJUUNZ-UHFFFAOYSA-N;J-503229;Z2738358183;1-(4-aminophenyl)-2,2,2-trifluoro-ethanone;3,3-Bis(bromomethyl)oxetane

Chemical Property of 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one

Chemical Property:

• Vapor Pressure: 0.00741mmHg at 25°C
• Melting Point: 92-94 °C
• Refractive Index: 1.498
• Boiling Point: 269.1 °C at 760 mmHg
• PKA: 1.56±0.10(Predicted)
• Flash Point: 116.5 °C
• PSA: 43.09000
• Density: 1.354 g/cm³
• LogP: 2.59500
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 189.04014830
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

4-Trifluoroacetylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)C(F)(F)F)N
• Uses: Novel trifluoroacetophenone derivatives as malonyl-CoA decarboxylase inhibitors.

Technology Process of 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one

There total 8 articles about 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one 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: 88.0%

trimethyl(2,2,2-trifluoro-1-methoxy-1-(4-nitrophenyl)ethoxy)silane → 4-(trifluoroacetyl)aniline (23516-79-2)

Guidance literature:

With hydrogenchloride; tin(ll) chloride; In ethanol; water; at 20 ℃; for 12h;

DOI:10.1021/acs.orglett.6b03252

Reference yield: 79.0%

α,α-bis(trifluoromethyl)-4-nitrobenzylalkohol (144459-68-7) → 4-(trifluoroacetyl)aniline (23516-79-2)

Guidance literature:

With iron; acetic acid; In ethanol; Heating;

DOI:10.1016/j.bmcl.2006.09.023

Reference yield: 54.0%

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone (655-32-3) → 4-(trifluoroacetyl)aniline (23516-79-2)

Guidance literature:

With ammonia; In dimethyl sulfoxide;

DOI:10.1021/ja0294515

upstream raw materials:

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

1-(4-(dimethylamino)phenyl)-2,2,2-trifluoroethanone

α,α-bis(trifluoromethyl)-4-nitrobenzylalkohol

4-nitrobenzoic acid methyl ester

Downstream raw materials:

4-(N,N-dioctylamino)-4'-trifluoroacetylazobenzene

1-(4-amino-3-iodophenyl)-2,2,2-trifluoroethanone

1-(4-amino-3,5-dibromo-phenyl)-2,2,2-trifluoro-ethanone

1-(4-amino-3,5-dichlorophenyl)-2,2,2-trifluoroethanone