3-Phenyl-1,1,1-Trifluoropropan-2-One

Base Information

• Chemical Name: 3-Phenyl-1,1,1-Trifluoropropan-2-One
• CAS No.: 350-92-5
• Molecular Formula: C9H7F3O
• Molecular Weight: 188.149
• Hs Code.: 29147000
• European Community (EC) Number: 626-575-3
• NSC Number: 10062
• DSSTox Substance ID: DTXSID40278786
• Nikkaji Number: J619.105C
• Wikidata: Q72513264
• Pharos Ligand ID: 7P9BGH8Z6JBN
• ChEMBL ID: CHEMBL292454
• Mol file: 350-92-5.mol

Synonyms:350-92-5;3-Phenyl-1,1,1-Trifluoropropan-2-One;1,1,1-trifluoro-3-phenylpropan-2-one;1,1,1-Trifluoro-3-phenyl-2-propanone;3-Phenyl-1,1,1-trifluoroacetone;MFCD00068171;1,1,1-Trifluoro-3-phenyl-propan-2-one;2-Propanone, 1,1,1-trifluoro-3-phenyl-;CHEMBL292454;1,1,1-trifluoro-3-phenylacetone;NSC10062;Trifluoromethylbenzyl ketone;benzyl trifluoromethyl ketone;trifluoromethyl benzyl ketone;SCHEMBL1042453;DTXSID40278786;1,1,1-trifluoro-3-phenylpropanone;BBL103102;BDBM50163153;NSC-10062;STL556912;AKOS005258226;PS-11505;AM20040255;CS-0094486;FT-0616323;1,1,1-Trifluoro-3-phenyl-2-propanone, 96%;D75557;EN300-108150;J-019867

Chemical Property of 3-Phenyl-1,1,1-Trifluoropropan-2-One

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.754mmHg at 25°C
• Refractive Index: n20/D 1.444(lit.)
• Boiling Point: 183.9 °C at 760 mmHg
• Flash Point: 74.4 °C
• PSA: 17.07000
• Density: 1.235 g/cm³
• LogP: 2.36050
• Storage Temp.: Flammables area
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.04489933
• Heavy Atom Count: 13
• Complexity: 180

Purity/Quality:

99% ^*data from raw suppliers

3-Phenyl-1,1,1-trifluoropropan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(F)(F)F

Technology Process of 3-Phenyl-1,1,1-Trifluoropropan-2-One

There total 28 articles about 3-Phenyl-1,1,1-Trifluoropropan-2-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: 95.0%

phenyl benzyl ketone (451-40-1) + ethyl trifluoroacetate, (383-63-1) → benzoic acid ethyl ester (93-89-0,99341-95-4) + 1,1,1-Trifluoro-3-phenylpropan-2-one (350-92-5)

Guidance literature:

With sodium hydride; In tetrahydrofuran; for 3h; Inert atmosphere; Reflux; Schlenk technique;

DOI:10.1021/jo400280p

Reference yield: 95.0%

ethyl trifluoroacetate, (383-63-1) + 1,4-diphenyl-3-butene-2-one (5409-59-6) → ethyl 3-phenyl-2-propenoate (103-36-6) + 1,1,1-Trifluoro-3-phenylpropan-2-one (350-92-5)

Guidance literature:

ethyl trifluoroacetate,; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.166667h; Inert atmosphere; Schlenk technique;

1,4-diphenyl-3-butene-2-one; In tetrahydrofuran; at 0 ℃; for 5h; Inert atmosphere; Schlenk technique; Reflux;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tet.2014.05.017

Reference yield: 95.0%

α-trifluoromethyl-β-phenylethanol (108535-39-3,121960-72-3,330-72-3) → 1,1,1-Trifluoro-3-phenylpropan-2-one (350-92-5)

Guidance literature:

With Dess-Martin periodane; In dichloromethane; for 3h; Product distribution; Ambient temperature; variation in ratios of reagent and reaction times;

DOI:10.1016/S0040-4039(00)96479-7

upstream raw materials:

2-phenyl-2-trifluoroacetyl-acetonitrile

phenylmagnesium bromide

trifluoroacetic acid

α-trifluoromethyl-β-phenylethanol

Downstream raw materials:

C₂₄H₃₁F₃N₂O₂S

3-chloro-4,4,4-trifluoro-2-phenyl-but-2-enal

(Z)-2-phenyl-3-chloro-4,4,4-trifluoro-but-2-en-1-al

benzyl-3 trifluoro-4,4,4 butene-2 oate d-ethyle

Refernces

• 1、 Martinelli, Emilie,Vicini, Anna Chiara,Mancinelli, Michele,Mazzanti, Andrea,Zani, Paolo,Bernardi, Luca,Fochi, Mariafrancesca. "Catalytic highly enantioselective transfer hydrogenation of β-trifluoromethyl nitroalkenes. An easy and general entry to optically active β-trifluoromethyl amines". supporting information. p. 658 - 660. Retrieved 2015/01/09.
• 2、 Jiang,Cheng,Yuan. "Economical and practical strategies for synthesis of α-trifluoromethylated amines". . p. 2406 - 2408. Retrieved 2016/05/19.