ChemicalBook--->CAS DataBase List--->1190865-44-1

1190865-44-1

1190865-44-1 Structure

1190865-44-1 Structure
IdentificationBack Directory
[Name]

1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
[CAS]

1190865-44-1
[Synonyms]

2,2,2-Trifluoro-3',5'-dichloro-4'-fluoroacetophenone
1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone
1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one
Ethanone, 1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoro-
1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one (Sarolaner intermediate)
[EINECS(EC#)]

829-719-5
[Molecular Formula]

C8H2Cl2F4O
[MDL Number]

MFCD23382507
[MOL File]

1190865-44-1.mol
[Molecular Weight]

261
Chemical PropertiesBack Directory
[Boiling point ]

282.5±40.0 °C(Predicted)
[density ]

1.577±0.06 g/cm3(Predicted)
[vapor pressure ]

20-2750Pa at 20-37.8℃
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Liquid
[Appearance]

Colorless to light yellow Liquid
[InChI]

InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
[InChIKey]

NSWPERXXSPCRCT-UHFFFAOYSA-N
[SMILES]

C(=O)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F
[LogP]

2.57
[Surface tension]

61.3mN/m at 1g/L and 20℃
Safety DataBack Directory
[Symbol(GHS) ]

GHS hazard pictograms
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[HS Code ]

2914790090
Hazard InformationBack Directory
[Uses]

1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone can be used as a pesticide intermediate, mainly in the synthesis of sarolaner.
[Synthesis]

1-TRIFLUOROACETYL PIPERIDINE

340-07-8

5-Bromo-1,3-dichloro-2-fluorobenzene

17318-08-0

1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone

1190865-44-1

The general procedure for the synthesis of 3,5-dichloro-4-fluorotrifluoroacetylbenzene from 1-trifluoroacetylpiperidine and 3,5-dichloro-4-fluorobromobenzene is as follows: Intermediate 3: Synthesis of 1-(4-chloro-3,5-difluorophenyl)-2,2,2-trifluoroacetophenone 1. 5-bromo-2-fluoro-1,3-dichlorobenzene (7.0 g, 28.7 mmol) was dissolved in THF (50 mL) under argon protection and stirred at room temperature. 2. isopropylmagnesium chloride lithium chloride complex (24.3 mL, 1.3 M solution in THF, 1.1 equiv) was added slowly over 1 min and stirring was continued at room temperature for 30 min. 3. The reaction system was cooled to 0 °C and piperidine trifluoroacetamide (5.6 mL, 1.32 equiv.) was added over about 1 min. 4. The reaction mixture was stirred at room temperature for 2 hours. 5. Upon completion of the reaction, the reaction was quenched with saturated aqueous NH4Cl solution (50 mL). 6. The reaction mixture was extracted with methyl tert-butyl ether (MTBE, 2 x 50 mL). 7. The organic phases were combined and concentrated under reduced pressure to remove the solvent. 8. The crude product was purified by chromatography on a 12 g Redi-Sep column with the eluent being a heptane solution of 0 to 50% ethyl acetate to give 3.5 g of 1-(4-chloro-3,5-difluorophenyl)-2,2,2-trifluoroethanone. Product Characterization: 1H-NMR (400 MHz, CDCl3) δ ppm 8.06 (dd, 2H, J1 = 6.2 Hz, J2 = 0.9 Hz).

[References]

[1] Patent: WO2016/115315, 2016, A1. Location in patent: Page/Page column 30; 31
Spectrum DetailBack Directory
[Spectrum Detail]

1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone(1190865-44-1)1HNMR
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