1042153-25-2|Ethyl 3,3-difluorocyclopentanecarboxylate| Ambeed

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CAS No. :	1042153-25-2
Formula :	C₈H₁₂F₂O₂
M.W :	178.18
SMILES Code :	O=C(C1CC(F)(F)CC1)OCC
MDL No. :	MFCD22199414

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Yield	Reaction Conditions	Operation in experiment
61%	With diethylamino-sulfur trifluoride; In dichloromethane; for 72h;Reflux;	To a solution of DAST (45.1g, 37.0mL, 282mmol) in CH2Cl2 (450mL) a solution of 22 (11.0g, 70.4mmol) in CH2Cl2 (150mL) was added at rt. The reaction mixture was refluxed until the starting material had disappeared (ca. 72h, monitored by 1H NMR probe), then cooled, and saturated aq NaHCO3 was added to pH=7. The aqueous phase was extracted with CH2Cl2 (2×100mL), the combined organic extracts were dried over Na2SO4 and evaporated in vacuo. The residue was distilled under reduced pressure. Yield 7.71g, 61%. Colorless oil. Bp 31-32C/1.8mbar. 1H NMR (CDCl3, 400MHz): delta=4.17 (q, J=7.1Hz, 2H), 3.05-2.93 (m, 1H), 2.47-2.31 (m, 2H), 2.28-1.97 (m, 4H), 1.27 (t, J=7.1Hz, 3H). 13C NMR (CDCl3, 101MHz): delta=173.3, 131.2 (dd, J=250, 246Hz), 60.6, 40.6 (dd, J=5.4, 2.9Hz), 38.1 (t, J=26.6Hz), 34.7 (t, J=25.2Hz), 26.2 (dd, J=4.4, 3.5Hz), 13.9. 19F NMR (CDCl3, 376MHz): delta=-92.0 (dquint, J=229, 16.4Hz), -93.2 (dquint, J=229, 16.4Hz). MS (EI): m/z=178 (M+), 158 (M+-HF). Anal. Calcd for C8H12F2O2: C, 53.93; H, 6.79. Found: C, 53.89; H, 6.39.
	With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 50h;Inert atmosphere; Cooling with ice;	In a Teflon flask and under argon, 1.0 g of <strong>[5400-79-3]ethyl 3-oxocyclopentanecarboxylate</strong> is dissolved in 1 ml of dichloromethane. With ice cooling, 0.84 ml of diethylaminosulfur trifluoride are added. The reaction mixture is allowed to slowly warm to room temperature over a period of two hours and stirred at room temperature for another two days. The reaction mixture is then diluted by addition of 100 ml of dichloromethane, washed twice with in each case 50 ml of water, dried over MgSO4 and concentrated under reduced pressure. This gives 1.12 g of ethyl 3,3-difluoro-cyclopentanecarboxylate. C8H12F2O2 (178.20), GC-MS: 178.0 (M+).

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CAS No.: 1042153-25-2

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CAS No.: 1042153-25-2

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[ 1042153-25-2 ] Synthesis Path-Downstream 1~1

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H230	May react explosively even in the absence of air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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