ChemicalBook--->CAS DataBase List--->22419-35-8

22419-35-8

22419-35-8 Structure

22419-35-8 Structure
IdentificationBack Directory
[Name]

4,4-Difluorocyclohexanol
[CAS]

22419-35-8
[Synonyms]

4,4-difluorocyclohexanol
Cyclohexanol, 4,4-difluoro-
1,1-Difluoro-4-hydroxycyclohexane
[Molecular Formula]

C6H10F2O
[MDL Number]

MFCD10000566
[MOL File]

22419-35-8.mol
[Molecular Weight]

136.14
Chemical PropertiesBack Directory
[Melting point ]

60-65°C
[Boiling point ]

160.6±40.0 °C(Predicted)
[density ]

1.15±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C
[form ]

powder to lump
[pka]

14.14±0.40(Predicted)
[color ]

White to Orange to Green
[InChI]

InChI=1S/C6H10F2O/c7-6(8)3-1-5(9)2-4-6/h5,9H,1-4H2
[InChIKey]

XTJZBCBHCPQASK-UHFFFAOYSA-N
[SMILES]

C1(O)CCC(F)(F)CC1
[CAS DataBase Reference]

22419-35-8
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26
[WGK Germany ]

3
[HS Code ]

2906120000
Hazard InformationBack Directory
[Chemical Properties]

viscous liquid
[Uses]

4,?4-?Difluorocyclohexanol is a reagent used in the clearance of adenosine inhibitors of bacterial NAD+-dependent DNA ligase.
[Synthesis]

4,4-DIFLUOROCYCLOHEXANONE

22515-18-0

4,4-Difluorocyclohexanol

22419-35-8

General procedure for the synthesis of 4,4-difluorocyclohexanol from 4,4-difluorocyclohexanone: Sodium borohydride (460 mg, 12.17 mmol) was added to a cold solution of 4,4-difluorocyclohexanone (907 mg, 6.76 mmol) in methanol (22 mL) under the conditions of an ice water bath. The reaction mixture was stirred for 5 minutes and then allowed to warm slowly to room temperature and continued stirring for 1 hour. Upon completion of the reaction, the reaction was quenched with water (11 mL) and stirred for 30 minutes. Subsequently, the solvent was removed by concentration on a rotary evaporator and the residue was partitioned between water (11 mL) and dichloromethane (10 mL). The aqueous layer was separated and extracted with dichloromethane (3 x 10 mL). All organic layers were combined, dried with anhydrous magnesium sulfate, filtered and the solvent was concentrated to give the target product 4,4-difluorocyclohexanol (839 mg, 91% yield). The product was characterized by 1H NMR (300 MHz, CDCl3): δ 4.03-3.82 (m, 1H), 2.26-1.98 (m, 2H), 1.98-1.64 (m, 6H), 1.43 (d, J = 3.6 Hz, 1H).

[References]

[1] Patent: WO2015/164520, 2015, A1. Location in patent: Page/Page column 63
[2] Patent: WO2016/196776, 2016, A2. Location in patent: Paragraph 001239
[3] Patent: EP2213675, 2010, A1. Location in patent: Page/Page column 41
[4] Patent: US2015/94328, 2015, A1. Location in patent: Paragraph 0427-0429
[5] Patent: WO2015/49574, 2015, A1. Location in patent: Page/Page column 49; 50
Spectrum DetailBack Directory
[Spectrum Detail]

4,4-Difluorocyclohexanol(22419-35-8)1HNMR
4,4-Difluorocyclohexanol(22419-35-8)FT-IR
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