98121-48-3|4-Ethoxy-3-fluorophenol| Ambeed

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Quality Control of [ 98121-48-3 ] Purity: 97% SDS Specification

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Product Details of [ 98121-48-3 ]

CAS No. :	98121-48-3
Formula :	C₈H₉FO₂
M.W :	156.15
SMILES Code :	OC1=CC=C(OCC)C(F)=C1
MDL No. :	MFCD21984328
Boiling Point :	No data available
InChI Key :	WGANANYZKYVOBZ-UHFFFAOYSA-N
Pubchem ID :	18517276

Safety of [ 98121-48-3 ]

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

Application In Synthesis of [ 98121-48-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 98121-48-3 ]

[ 98121-48-3 ] Synthesis Path-Downstream 1~6

1
[ 98121-48-3 ]
1-Iodomethyl-4-(4-pentylcyclohexyl)cyclohexane [ No CAS ]
1-ethoxy-2-fluoro-4-(4-(4-pentylcyclohexyl)cyclohexyl)methyloxybenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39%	NaH; In tetrahydrofuran;	1-Iodomethyl-4-(4-pentylcyclohexyl)cyclohexane (9.8 g, 26 mmol) was reacted with <strong>[98121-48-3]4-ethoxy-3-fluorophenol</strong> (3.7 g, 24 mmol) in THF (60 ml) in the presence of NaH (ca. 24 mmol) used as a base. After treatment was carried out by the same method as in Example 3 to obtain 1-ethoxy-2-fluoro-4-(4-(4-pentylcyclohexyl)cyclohexyl)methyloxybenzene (yield: 39%).

References: [1]Patent: US6576303,2003,B1 .

2
[ 279263-10-4 ]
[ 98121-48-3 ]

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide; In tetrahydrofuran; water; at 20 - 35℃; for 24h;	22.3 g of the crude <strong>[279263-10-4]3-fluoro-4-ethoxyphenyl boronic acid</strong> obtained in the first step was dissolved in 200 ml of tetrahydrofuran, and 23.6 g (208 mmol) of aqueous 30% hydrogen peroxide was added while being kept at about 35C in a warm bath. After addition and after stirring the reaction solution at a room temperature for 24 hours, the reaction solution was poured into 300 ml of water, then sodium hydrogen sulfite was added and stirred at a room temperature for one hour. The reaction solution was extracted with 300 ml of ethyl acetate and the extracted layer was washed with water and then with an aqueous saturated sodium chloride solution successively and, after dying over anhydrous magnesium sulfate, concentrated under a reduced pressure. The concentrated residue was purified by silica gel column chromatography using a ethyl acetate/heptane mixed solvent as an eluent to obtain 17.6 g (113 mmol) of 3-fluoro-4-ethoxyphehol.

References: [1]Patent: EP1731493,2006,A1 .Location in patent: Page/Page column 58-59.

3
[ 98121-48-3 ]
[ 107-30-2 ]
[ 866610-50-6 ]

Yield	Reaction Conditions	Operation in experiment
		In a nitrogen atmosphere, 17.1 g (109 mmol) of <strong>[98121-48-3]3-fluoro-4-ethoxyphenol</strong> obtained in the second step was dropped to a THF suspension (170 ml) of 5.2 g (130.8 mmol) of sodium hydride at 5 to 10C in a nitrogen atmosphere and stirred at that temperature for 30 min. Then, a THF (10 ml) solution of 9.9 ml (130.8 mmol) of chloromethyl ether was dropped at 5 to 10C and stirred after dropping at a room temperature for 2 hours. After pouring the reaction solution into iced water, it was extracted with 30 ml of heptane, the extracted layer was washed with water and then with an aqueous saturated sodium chloride solution successively and, after drying over anhydrous magnesium sulfate, concentrated under a reduced pressure. The concentrated residue was purified by silica gel column chromatography by using a mixed ethyl acetate/heptane solvent as an eluent to obtain 16.5 g of 3-fluoro-4-ethoxyphenyl methoxymethyl ether.

References: [1]Patent: EP1731493,2006,A1 .Location in patent: Page/Page column 59.

4
[ 115467-08-8 ]
[ 98121-48-3 ]

Yield	Reaction Conditions	Operation in experiment
38.0 g		Under a nitrogen atmosphere, compound (s21) (80 g, 365 mmol) and metal magnesium (10.65 g, 438 mmol) were added into a reaction vessel, and thus a Grignard reagent was prepared in THF (800 mL). After 2 hours, a THF (110 mL) solution of trimethyl borate (56.0 mL, 474.5 mmol) was added dropwise in the temperature range from -75 C. to -70 C., and the resulting mixture was stirred for 20 hours while returning to 25 C. Thereto, acetic acid (31.3 mL, 547.5 mmol) was added dropwise in the temperature range of 20 C. to 25 C. After 30 minutes, hydrogen peroxide (30% aqueous solution, 82.7 g, 730 mmol) was added dropwise in the temperature range of 25 C. to 35 C., and the resulting mixture was further stirred for 10 hours. The reaction mixture was poured into water, and extracted with ethyl acetate. Combined organic layers were washed with water, an aqueous solution of sodium sulfite, water and saturated brine, and then dried over anhydrous sodium sulfate. The solution was concentrated under reduced pressure, and then the residue was purified with chromatography on silica gel (heptane:ethyl acetate=20:1 in a volume ratio) and by vacuum distillation (930 Pa), and thus compound (s22) (38.0 g, 243 mmol; 66 mol %) was obtained.

References: [1]Patent: US9523036,2016,B2 .Location in patent: Page/Page column 52; 53.

5
[ 98121-48-3 ]
C₂₄H₃₇FO₃ [ No CAS ]

References: [1]Patent: US9523036,2016,B2 .

6
[ 98121-48-3 ]
<4-(4-n-Propylcyclohexyl)cyclohexyl>methylbromid [ No CAS ]
C₂₄H₃₇FO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32.4 g	With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 10h;	Compound (s22) (19.4 g, 124 mmol), potassium carbonate (34.2 g, 248 mmol), tetrabutylammonium bromide (TBAB) (4.0 g, 12.4 mmol) and N,N-dimethylformamide (DMF) (450 mL) were added into a reaction vessel. Compound (s23) (45 g, 149 mmol) was slowly added dropwise at room temperature, and the resulting mixture was stirred at 80 C. for 10 hours. After cooling to room temperature, the reaction mixture was poured into saturated brine, and extracted with toluene. Combined organic layers were washed with water and saturated brine, and then dried over anhydrous sodium sulfate. The solution was concentrated under reduced pressure, and the residue was purified with silica gel chromatography (heptane:ethyl acetate=20:1 in a volume ratio) and by recrystallization (solvent; heptane, ethanol), and thus compound (s24) (32.4 g, 87.6 mmol; 69 mol %) was obtained.

References: [1]Patent: US9523036,2016,B2 .Location in patent: Page/Page column 53.

Historical Records

Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Chan-Lam Coupling Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Halogenation of Phenols • Heat of Combustion • Nomenclature of Ethers • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Ethers • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reimer-Tiemann Reaction

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CAS No.: 98121-48-3

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