Identification | Back 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 Properties | Back 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 |
Hazard Information | Back 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]
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 |
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