1260793-83-6|2,2,2-Trifluoro-1-(5-fluoro-1H-indol-3-yl)ethan-1-one| Ambeed

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CAS No. :	1260793-83-6
Formula :	C₁₀H₅F₄NO
M.W :	231.15
SMILES Code :	FC(C=C12)=CC=C2NC=C1C(C(F)(F)F)=O
MDL No. :	MFCD15524799
InChI Key :	FLANFJSKSRXMQB-UHFFFAOYSA-N
Pubchem ID :	53416103

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Yield	Reaction Conditions	Operation in experiment
84%		1-(5-Fluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (hf) (693 mg, 3.0 mmol) was suspended in 10 mL of a 4M aqueous solution of sodium hydroxide. The resulting mixture was stirred at reflux during 1 hour. The solution was extracted with diethyl ether (2x25 mL) and then aqueous the phase was acidified with an aqueous solution of 5M HCl to pH 1. The precipitate was filtered off, washed with water and dried in the presence of P2O5 under reduced pressure. Pure 5-fluoroindolic acid (2e) (451 mg, 2.52 mmol) was obtained as a beige solid. Yield: 84%. 1H NMR (300 MHz, CD3OD): delta = 6.96 (td, J = 2.6 and 9.3 Hz, 1H), 7.40 (dd, J = 4.4 and 8.9 Hz, 1H), 7.71 (dd, J = 2.6 and 9.9 Hz, 1H), 7.98 (s, 1H), 11.41 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, CD3OD): delta = 106.9 (d, J = 25.1Hz, (CH)), 111.9 (d, J = 26.6 Hz, CH)), 114.0 (d, J = 9.8 Hz, (CH), 126.2 (C), 134.7 (C), 134.9 (CH), 160.0 (d, J = 235.1Hz, C), 168.8 (C), 175.5 (CO) ppm.
84%		Its synthesis from 1-(5-fluoro-1H-indol-3-yl)-2,2,2-trifluoroethanone (hf) was described in the following patent: T. C. Hancox et al., PCT Int. AppL, 2009053715, 30 Apr 2009. l-(5-Fluoro-lH-indol-3-yl)-2,2,2-trifluoroethanone (hf) (693 mg, 3.0 mmol) was suspended in 10 mL of a 4M aqueous solution of sodium hydroxide. The resulting mixture was stirred at reflux during 1 hour. The solution was extracted with diethyl ether (2x25 mL) and then aqueous the phase was acidified with an aqueous solution of 5M HCl to pH 1. The precipitate was filtered off, washed with water and dried in the presence of P2O5 under reduced pressure. Pure 5- fluoroindolic acid (2e) (451 mg, 2.52 mmol) was obtained as a beige solid. Yield: 84%.1H NMR (300 MHz, CD3OD): delta = 6.96 (td, J= 2.6 and 9.3 Hz, 1H), 7.40 (dd, J= 4.4 and 8.9 Hz, 1H), 7.71 (dd, J = 2.6 and 9.9 Hz, 1H), 7.98 (s, 1H), 11.41 (br s, 1H, NH) ppm. 13C NMR (75.5 MHz, CD3OD): delta = 106.9 (d, J = 25.1 Hz, (CH)), 111.9 (d, J = 26.6 Hz, CH)), 114.0 (d, J = 9.8 Hz, (CH), 126.2 (C), 134.7 (C), 134.9 (CH), 160.0 (d, J = 235.1 Hz, C), 168.8 (C), 175.5 (CO) ppm.
785 mg	With sodium hydroxide; In water; for 1.5h;Reflux;	2,2,2 trifluoro-1-[5-fluoro-l- (pyrimidin-2-yl)-1H-indol-3-yl] ethan-1-one(1.6 g)Was added 5 N sodium hydroxide aqueous solution (20 mL)And the mixture was stirred under heating reflux for 1.5 hours.After cooling the reaction solution to room temperature, water and ethyl acetate were added,And extracted with ethyl acetate. The obtained aqueous layer was made acidic with concentrated hydrochloric acid,The mixture was extracted with ethyl acetate and washed with saturated brine. The organic layer was dried over sodium sulfate and the solvent was distilled off under reduced pressure to give 5-fluoro-lH-indole-3-carboxylic acid785 mg (yield 88%) was obtained.

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CAS No.: 1260793-83-6

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CAS No.: 1260793-83-6

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H220	Extremely flammable gas
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H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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