ChemicalBook--->CAS DataBase List--->22515-18-0

22515-18-0

22515-18-0 Structure

22515-18-0 Structure
IdentificationBack Directory
[Name]

4,4-DIFLUOROCYCLOHEXANONE
[CAS]

22515-18-0
[Synonyms]

uorocycL
4,4-DIFLUOROCYCLOHEXANONE
4,4-difluro-cyclohexanone
4,4-Difluorocyclohexan-1-one
Cyclohexanone, 4,4-difluoro-
1,1,-Difluoro-4-oxocyclohexane
4,4-Difluorocyclohexanone
4,4-Difluorocyclohexanone(WX900093)
[Molecular Formula]

C6H8F2O
[MDL Number]

MFCD08146635
[MOL File]

22515-18-0.mol
[Molecular Weight]

134.12
Chemical PropertiesBack Directory
[Melting point ]

35-36°C
[Boiling point ]

157.4±40.0 °C(Predicted)
[density ]

1.14g/ml
[Fp ]

65°C
[storage temp. ]

Sealed in dry,Store in freezer, under -20°C
[form ]

low melting solid
[Appearance]

white solid
[Water Solubility ]

Insoluble in water.
[InChI]

InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2
[InChIKey]

NYYSPVRERVXMLJ-UHFFFAOYSA-N
[SMILES]

C1(=O)CCC(F)(F)CC1
Hazard InformationBack Directory
[Chemical Properties]

White to brown solid
[Uses]

4,4-Difluorocyclohexanone is used as a pharmaceutical intermediate.
[Synthesis]

8,8-difluoro-1,4-dioxaspiro[4.5]decane

176251-49-3

4,4-DIFLUOROCYCLOHEXANONE

22515-18-0

4.3. Synthesis of 4,4-difluorocyclohexanone (8): the acetonide 7 (20.0 g, 112.2 mmol) was suspended in 20% HCl aqueous solution (16 mL) and stirred vigorously for 3 hours at 100 °C. After the reaction was completed, it was cooled to room temperature and NaCl (~3 g) was added to the aqueous phase to dissolve it. Subsequently, the aqueous phase was extracted with CH2Cl2 (3 x 50 mL). The organic phases were combined, washed with 50 mL of water, dried over Na2SO4, and the solvent was slowly evaporated under reduced pressure at 20 °C. Due to the extreme instability of the product, the material initially obtained was a 1:1 mixture of product 8 and raw material 5. After repeating the above operation, the ratio of 8 to 5 in the mixture was increased to 7:3. After a number of repetitions, the final product 8 was obtained with 95% purity as white crystals (11.0 g, 71% yield) with a melting point of 31-32°C. The product was then dried over 50 mL of water and evaporated slowly at 20°C under reduced pressure.

[References]

[1] Organic Letters, 2013, vol. 15, # 5, p. 1088 - 1091
[2] Tetrahedron, 2013, vol. 69, # 20, p. 4066 - 4075
[3] Patent: US2006/293392, 2006, A1. Location in patent: Page/Page column 51
[4] Patent: WO2008/7930, 2008, A1. Location in patent: Page/Page column 28
[5] Patent: WO2009/48547, 2009, A1. Location in patent: Page/Page column 40
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P264-P271-P280-P302+P352-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26-37
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[HS Code ]

29147000
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Spectrum DetailBack Directory
[Spectrum Detail]

4,4-DIFLUOROCYCLOHEXANONE(22515-18-0)1HNMR
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