[ CAS No. 69797-47-3 ]

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Quality Control of [ 69797-47-3 ]

COA NMR CNMR HPLC LC-MS

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SDS

Alternatived Products of [ 69797-47-3 ]

Product Details of [ 69797-47-3 ]

CAS No. :	69797-47-3	MDL No. :	MFCD11617549
Formula :	C₁₁H₁₁FO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	210.20	Pubchem ID :	-
Synonyms :

Computed Properties of [ 69797-47-3 ]

TPSA :Topological Polar Surface Area	-	H-Bond Acceptor Count :	-
XLogP3 :	-	H-Bond Donor Count :	-
SP3 :	-	Rotatable Bond Count :	-

Safety of [ 69797-47-3 ]

Signal Word:		Class:
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Hazard Statements:		Packing Group:

Application In Synthesis of [ 69797-47-3 ]

Upstream synthesis route of [ 69797-47-3 ]
Downstream synthetic route of [ 69797-47-3 ]

[ 69797-47-3 ] Synthesis Path-Upstream 1~1

1
[ 69797-47-3 ]
[ 703-67-3 ]

Reference： [1] Patent: WO2006/66748, 2006, A1, . Location in patent: Page/Page column 23; 24
[2] Patent: US6410592, 2002, B1,
[3] Patent: WO2007/147771, 2007, A2,

[ 69797-47-3 ] Synthesis Path-Downstream 1~4

1
[ 292638-85-8 ]
[ 456-48-4 ]
[ 69797-47-3 ]

Yield	Reaction Conditions	Operation in experiment
84.93%	With potassium cyanide In N,N-dimethyl-formamide at 40 - 48℃; for 2h;	1.1; B.1 A solution of 3-fluorobenzaldehyde (35.38 g, 285.07 mml) in 35 mL dimethylformamide (DMF) was added to a heated (48° C) solution of methyl acrylate (26.28 mL, 25.03 g, 290.7 mmol) and powdered KCN under Argon. The reaction mixture was stirred at 40 °C for 2 hours and then poured into 500 mL of water. This aqueous phase was extracted twice with 500 mL OfEt2O and once with 250 mL of EtOAc. The combined organic layers were washed with water and saturated brine, and then dried over MgSθ4. The solvent was evaporated under reduced pressure to give 50.89 g (242.2 mmol, 84.93%) of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester as an oil. MS: 211 (M+H)+.
84.93%	With potassium cyanide In N,N-dimethyl-formamide at 40 - 48℃; for 2h;	1.1; C.1 A solution of 3-fluorobenzaldehyde (35.38 g, 285.07 mmol) in 35 mL dimethylformamide (DMF) was added to a heated (48° C) solution of methyl acrylate (26.28 mL, 25.03 g, 290.7 mmol) and powdered KCN under Argon. The reaction mixture was stirred at 400C for 2 hours and then poured into 500 mL of water. This aqueous phase was extracted twice with 500 mL OfEt2O and once with 250 mL of EtOAc. The combined organic layers were washed with water and saturated brine, and then dried over MgSO4. The solvent was evaporated under reduced pressure to give 50.89 g (242.2 mmol, 84.93%) of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester as an oil. MS: 211 (M+H)+.
84.93%	With potassium cyanide In N,N-dimethyl-formamide at 40 - 48℃; for 2h;	1.1 Step l4-(3-Fluoro-phenyl')-4-oxo-butyric acid methyl ester A solution of 3-fluorobenzaldehyde (35.38 g, 285.07 mml) in 35 mL dimethylformamide (DMF) was added to a heated (48° C) solution of methyl acrylate (26.28 mL, 25.03 g, 290.7 mmol) and powdered KCN under Argon. The reaction mixture was stirred at 400C for 2 hours and then poured into 500 mL of water. This aqueous phase was extracted twice with 500 mL OfEt2O and once with 250 mL of EtOAc. The combined organic layers were washed with water and saturated brine, and then dried over MgSO4. The solvent was evaporated under reduced pressure to give 50.89 g (242.2 mmol, 84.93%) of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester as an oil. MS: 211 (M+H)+.

84.93%	With potassium cyanide In N,N-dimethyl-formamide at 40 - 48℃; for 2h;	1.1 Step 1 4-(3-Fluoro-phenyl)-4-oxo-butyric acid methyl ester A solution of 3-fluorobenzaldehyde (35.38 g, 285.07 mmol) in 35 mL dimethylformamide (DMF) was added to a heated (48° C.) solution of methyl acrylate (26.28 mL, 25.03 g, 290.7 mmol) and powdered KCN under Argon. The reaction mixture was stirred at 40° C. for 2 hours and then poured into 500 mL of water. This aqueous phase was extracted twice with 500 mL of Et2O and once with 250 mL of EtOAc. The combined organic layers were washed with water and saturated brine, and then dried over MgSO4. The solvent was evaporated under reduced pressure to give 50.89 g (242.2 mmol, 84.93%) of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester as an oil. MS: 211 (M+H)+.
84.93%	With potassium cyanide In N,N-dimethyl-formamide at 40 - 48℃; for 2h;	1.1 Preparation 16-Benzenesulfonyl-3,4-dihydro-2H-naphthalen-l-one The synthetic procedure described in this Preparation was carried out according to the process shown in Scheme D.SCHEME D 4-(3-Fluoro-phenyl)-4-oxo-butyric acid methyl esterA solution of 3-fluorobenzaldehyde (35.38 g, 285.07 mmol) in 35 mL dimethylformamide (DMF) was added to a heated (48° C) solution of methyl acrylate (26.28 mL, 25.03 g, 290.7 mmol) and powdered KCN under Argon. The reaction mixture was stirred at 40 0C for 2 hours and then poured into 500 mL of water. This aqueous phase was extracted twice with 500 mL of Et2θ and once with 250 mL of EtOAc. The combined organic layers were washed with water and saturated brine, and then dried over MgSCU. The solvent was evaporated under reduced pressure to give 50.89 g (242.2 mmol, 84.93%) of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester as an oil. MS: 211 (M+H)+.

Reference： [1]Current Patent Assignee: ROCHE HOLDING AG - WO2006/66748, 2006, A1 Location in patent: Page/Page column 23
[2]Current Patent Assignee: ROCHE HOLDING AG - WO2006/66790, 2006, A1 Location in patent: Page/Page column 71; 72
[3]Current Patent Assignee: ROCHE HOLDING AG - WO2006/66745, 2006, A1 Location in patent: Page/Page column 21
[4]Current Patent Assignee: ROCHE HOLDING AG - US2007/293526, 2007, A1 Location in patent: Page/Page column 28-29
[5]Current Patent Assignee: ROCHE HOLDING AG - WO2007/147771, 2007, A2 Location in patent: Page/Page column 41-42

2
[ 69797-47-3 ]
[ 703-67-3 ]

Yield	Reaction Conditions	Operation in experiment
53.97%	With methanesulfonic acid; phosphorus pentoxide;	A solution of methanesulfonic acid (75 mL) and P2O5 was stirred at 85 ° C for 15 minutes, at which point most of the P2Os had dissolved. An additional 15 mL of methanesulfonic acid was added dropwise, and the mixture was stirred at 85 ° C for 2 hours. The reaction mixture was poiured into 500 mL of water and extracted twice with 400 mL of EtOAc. The combined organic layers were washed with saturated NaHCOs, water, and saturated brine, and then dried over MgSO4. The solvent was removed under reduced pressure to give an oil that was eluted through silica gel using hexanes/EtOAc (9:1). Removal of solvent under reduced pressure yielded 6.06 g, 36.91 mmol, 53.97percent) of 6-nuoro-3,4-dihydro-2H-naphthalen-l-one as a yellow oil. MS: 165 (M+H)+.

Reference： [1]Patent: WO2006/66748,2006,A1 .Location in patent: Page/Page column 23; 24
[2]Patent: US6410592,2002,B1
[3]Patent: WO2007/147771,2007,A2

3
[ 69797-47-3 ]
[ 134464-81-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; hydrazine; In ethylene glycol; for 2.0h;Heating / reflux;	Step 24-(3-Fluoro-phenyl)-butyric acid A solution of 4-(3-fluoro-phenyl)-4-oxo-butyric acid methyl ester (28.27 g, 134.49 mmol), hydrazine monohydrate (26.1 mL, 26.93 g, 537.96 mmol) and KOH (22.64 g, 403.47 mmol) in ethylene glycol (150 mL) was heated to reflux under argon and refluxed for 2 hours. The reaction mixture was cooled and diluted with 1.5 litres of water, 500 mL EPO <DP n="23"/>OfEt2O was added, and the mixtures was acidified by addition of 6 M HCl with stirring, after which an additional 500 mL OfEt2O was added. The organic layer was removed and the aqueous layer was extracted twice with 250 mL of 500 mL OfEt2OZEtOAc (3:1). The combined organic layers were washed with water, saturated brine, and then dried over MgSO4. The solvent was evaporated under reduced pressure to yield a brownish oil, which was eluted through silica gel using hexanes/EtOAc (9:1). Removal of solvent under reduced pressure yielded 18.44 g (101.21 mmol, 75.26 %) of4-(3-fluoro-phenyl)-butyric acid as an oil. MS: 183 (M+H)+.

Reference： [1]Patent: WO2006/66745,2006,A1 .Location in patent: Page/Page column 21-22

4
[ 67-56-1 ]
[ 69797-46-2 ]
[ 69797-47-3 ]

Yield	Reaction Conditions	Operation in experiment
82%	With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 24h;

Reference： [1]Guo, Qianling; Hou, Guohua; Huang, Yuping; Xiao, Guiying; Xie, Chaochao; Zi, Guofu [Organic Letters, 2022, vol. 24, # 14, p. 2722 - 2727]

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[ CAS No. 69797-47-3 ]

Quality Control of [ 69797-47-3 ]

Related Doc. of [ 69797-47-3 ]

Product Details of [ 69797-47-3 ]

Computed Properties of [ 69797-47-3 ]

Safety of [ 69797-47-3 ]

Application In Synthesis of [ 69797-47-3 ]

[ 69797-47-3 ] Synthesis Path-Upstream 1~1

[ 69797-47-3 ] Synthesis Path-Downstream 1~4

Precautionary Statements-General

Prevention

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Physical hazards

Health hazards

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