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[ CAS No. 114897-92-6 ]

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CAS No. :114897-92-6 MDL No. :MFCD09032952
Formula : C8H6BrFO2 Boiling Point : 320.4°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :233.03 g/mol Pubchem ID :14053792
Synonyms :

Safety of [ 114897-92-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114897-92-6 ]

  • Upstream synthesis route of [ 114897-92-6 ]
  • Downstream synthetic route of [ 114897-92-6 ]

[ 114897-92-6 ] Synthesis Path-Upstream   1~9

  • 1
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YieldReaction ConditionsOperation in experiment
98% With potassium hydroxide In ethanol; water; ethyl acetate REFERENCE EXAMPLE 61
4-Bromo-2-fluorophenylacetic acid
To a solution of the compound obtained in reference example 60 (28.0 g, 131 mmol) in EtOH (165 mL) was added KOH (46 g, 710 mmol) in H2 O (62 mL) and the mixture was stirred at reflux under an argon atmosphere for 18 h.
The mixture was allowed to cool and the solvent was concentrated.
The residue thus obtained was dissolved in a mixture of EtOAc and H2 O and the two phases were separated.
The aqueous phase was extracted with EtOAc and the combined organic phases dried and concentrated to a crude product.
Purification by chromatography on silica gel (hexane-EtOAc, 10percent) afforded the title compound as a white solid (30.0 g, 98percent).
mp 121°-122° C.;
1 H-NMR-(CDCl3) δ (TMS): 3.65 (s, 2H), 7.30 (m, 3H), 9.03 (s, 1H).
Analysis calculated for C8 H6 BrFO2: C 41.23percent; H 2.60percent. Found: C 41.43percent; H 2.59percent.
95% With sodium hydroxide In methanol at 100℃; for 12 h; NaOH (56.2 mL, 112 mmol) was added to a solution of 2-(4-bromo-2-fluorophenyl)acetonitrile (4.01 g, 18.74 mmol) in MeOH (30 mL).The mixture was stirred at 100° C. for 12 h. The mixture was cooled to rt. Then the solution was concentrated and distributed between EA and saturated NaHCO3 solution. The combined organic extract was washed with brine, dried over MgSO4, filtered and concentrated. The resulting 2-(4-bromo-2-fluorophenyl)acetic acid (4.13 g, 17.72 mmol, 95.0percent yield) was used to next step without further purification. TLC (PE/EA=1/1, Rf=0.4): 1H NMR (400 MHz, CDCl3) δ 7.22-7.31 (m, 2H), 7.13 (t, J=8.05 Hz, 1H), 3.67 (s, 2H); ES-LCMS m/z 232.9 (M+H).
95% at 100℃; for 12 h; NaOH (56.2 mL, 112 mmol) was added to a solution of 2-(4-bromo-2-fluorophenyl)acetonitrile (4.01 g, 18.74 mmol) in Me OH (30 mL). The mixture was stirred at 100 °C for 12 h. The mixture was cooled to rt. Then the solution was concentrated and distributed between EA and saturated NaHC03 solution. The combined organic extract was washed with brine, dried over MgSO/i, filtered and concentrated. The resulting 2-(4-bromo-2-fluorophenyl)acetic acid (4.13 g, 17.72 mmol, 95.0percent yield) was used to next step without further purification. TLC (PE/EA = 1/1, Rf = 0.4): lH NMR (400 MHz, CDC13) δ 7.22-7.31 (m, 2H), 7.13 (t, J = 8.05 Hz, 1H), 3.67 (s, 2H); ES-LCMS m/z 232.9 (M+H).
94% for 20 h; Reflux Step B: 4-Bromo-2-fluoro-phenyl-acetic acid(4-Bromo-2-fluoro-phenyl)-acetonitrile (41.4 g, 174 mmol) (21.2 g, 99.1 mmol) was suspended in 30percent aq. HCI (200 ml.) and heated to reflux for 20 hours. After cooling to room temperature, the solids were collected by filtration, washed with water and allowed to dry in open air. The solids were azeotroped with toluene under reduced pressure to remove the final traces of water, yielding the title compound as a solid (21 .7 g, 89 mmol, 94percent).1 H-NMR (CD3OD, 300 MHz): 3.68 (s, 2H); 7.20-7.4 (m, 3H)
92% at 20 - 80℃; Inert atmosphere To a solution of 2-(4-bromo-2-fluorophenyl)acetonitrile (397 g, 1.82 mol) in MeOH (500 mL) stirred under N2 at 20 °C was added NaOH (2.22 L, 2.5M, 5.56 mol) solution in one charge. The reaction mixture was stirred at 80 °C for 5 h. Then the solution wasconcentrated and neutralized with cone. HC1 to pH = 5 with stirring. Then the solution was extracted with EA (1.5 L x 2). Another two batches were prepared following the same procedure. Then the three batches were combined. The combined organic extract was washed with brine, dried over Na2504, filtered and concentrated in vacuo to give the pure 2-(4-bromo-2-fluorophenyl)acetic acid (1200 g, 92percent): TLC (PE/EA = 5:1, Rf = 0.2); ‘HNIVIR (400 IVIFIz, CDC13) 7.24 (br. s., 1H), 7.12 (t, J 7.9 Hz, 1H), 3.65 (s, 2H).
92% With water; sodium hydroxide In methanol at 80℃; for 5 h; Step 5 : 2-(4-Bromo-2-fluorophenyl)acetic acid To a solution of 2-(4-bromo-2-fluorophenyl)acetonitrile (397 g, 1.82 mol) in MeOH (500 mL) stirred under N2 at 20 °C was added NaOH (2.22 L, 2.5M, 5.56 mol) solution in one charge. The reaction mixture was stirred at 80 °C for 5 h. Then the solution was concentrated and neutralized with cone. HC1 to pH = 5 with stirring. Then the solution was extracted with EA (1.5 L x 2). Another two batches were prepared following the same procedure. Then the three batches were combined. The combined organic extract was washed with brine, dried over NaaSOzi, filtered and concentrated in vacuo to give the pure 2-(4-bromo-2-fluorophenyl)acetic acid (1200 g, 92percent): TLC (PE/EA = 5: 1, Rf = 0.2); lH NMR (400 MHz, CDC13) δ 7.24 (br. s., 1H), 7.12 (t, J = 7.9 Hz, 1H), 3.65 (s, 2H).
89%
Stage #1: With potassium hydroxide; water In ethanol for 5 h; Heating / reflux
Stage #2: With hydrogenchloride In water
A solution of (4-bromo-2-fluorophenyl)acetonitrile (2.345g, 10.96mmol) in ethanol (60ml) and water (18ml) was treated with potassium hydroxide (5.2Og, 93mmol, 8.5 equiv) and refluxed for 5 hours. The volatiles were distilled off, the residue was diluted with water and poured into diluted cold hydrochloric acid and the precipitated solid was filtered. The desired product was dried under high vacuum at 370C for 48 hours to afford the title compound (2.283g, 89percent). <n="35"/>1H-NMR (400MHz, DMSO-d6): 3.6 (2H, s), 7.30 (1 H, m), 7.39 (1 H, m), 7.53 (1 H, m) 12.57 (1 H, br s).
89.7%
Stage #1: With water; potassium hydroxide In ethanol for 5 h; Reflux
Stage #2: With hydrogenchloride In water
A solution of (4-bromo-2-fluorophenyl)acetonitrile (D29, 2.354 g, 10.9 mmol) in ethanol (60 ml) and water (18 ml) was treated with potassium hydroxide (5.2 g, 93.09 mmol) and refluxed for 5 hours. The volatiles were evaporated off under reduced pressure and the residue was diluted with water and poured into cold, dilute hydrochloric acid and the precipitated solid was filtered. The solid was dried under high vacuum at 37° C. for 48 hours (2.283 g, 89.7percent).1H-NMR (400 MHz, DMSO-d6) δ: 12.57 (1H, br s), 7.52 (1H, m), 7.38 (1H, m), 4.32 (1H, m), 3.62 (2H, s); LC/MS Retention time 2.34 mins/M+H not observed C8H679BrFO2 requires 232.
48%
Stage #1: With potassium hydroxide; water In ethanol at 70℃; for 24 h;
Stage #2: With sulfuric acid In water
A mixture of (4-BROMO-2-FLUOROPHENYL) ACETONITRILE (8.55 g, 40 mmol) from step 1 in Example A (97); Potassium hydroxide (11.52 g, 320 mmol) ; Ethanol (80 ml) and water (16 ml) was heated at 70 C for 24 hours. The mixture was then diluted with water (50 ML), and subsequently extracted with ether (3x 75 ML). The pH of the aqueous layer was adjusted to approximately 3 with dropwise addition of 1 N H2SO4. After the aqueous layer was extracted with ether (3X125 ml), the combined organic layers were washed with brine and dried over MgSO4. The solvent was removed to give product (4.50 g, 48percent YIELD). H NMR (CDCl3) No. : 3.60 (s, 2H), 7.07-7. 22 (m, 3H).

Reference: [1] Patent: US5827863, 1998, A,
[2] Patent: US2014/275111, 2014, A1, . Location in patent: Paragraph 0232; 0235; 0236
[3] Patent: WO2014/141187, 2014, A1, . Location in patent: Page/Page column 44; 54; 57
[4] Patent: WO2011/45703, 2011, A2, . Location in patent: Page/Page column 44-45
[5] Patent: WO2016/38519, 2016, A1, . Location in patent: Page/Page column 36
[6] Patent: WO2016/38552, 2016, A1, . Location in patent: Page/Page column 50-51
[7] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 623 - 628
[8] Patent: WO2008/110566, 2008, A1, . Location in patent: Page/Page column 33-34
[9] Patent: US2010/137276, 2010, A1, . Location in patent: Page/Page column 23
[10] Patent: WO2004/74270, 2004, A2, . Location in patent: Page 150
[11] Patent: WO2007/69986, 2007, A1, . Location in patent: Page/Page column 95
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YieldReaction ConditionsOperation in experiment
91%
Stage #1: With lithium hydroxide monohydrate; water In tetrahydrofuran; methanol at 20℃; for 3 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water
8.1/(4-bromo-2-fluorophenyl)acetic acid; 0.09 g of lithium hydroxide monohydrate is added to 0.37 g (1.4 mmol) of ethyl ester of (4-bromo-2-fluorophenyl)acetic acid in solution in 8 ml of a solvent mixture THF/methanol/water (1/1/1), and the reaction mixture is stirred for 3 h at room temperature. The reaction mixture is acidified with 1N HCl solution, then extracted with dichloromethane (20 ml). The organic phases are combined, dried over Na2SO4, filtered and concentrated under reduced pressure. 0.3 g of product is obtained in the form of gum and is used without purification in the next stage. Yield 91percent.
Reference: [1] Patent: US2013/5724, 2013, A1, . Location in patent: Page/Page column 19
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YieldReaction ConditionsOperation in experiment
2.46 g
Stage #1: With diazomethyl-trimethyl-silane In tetrahydrofuran; diethyl ether; acetonitrile at 0 - 20℃; for 2 h;
Stage #2: With water; silver(I) acetate In tetrahydrofuran; 1,4-dioxane; diethyl ether; acetonitrile at 100℃; for 2 h;
Oxalyl chloride (3.2 mL) and DMF (one drop) were added to a suspension of 4-bromo-2-fluorobenzoic acid (4.0 g) in CHCl3 (40 mL) in an ice bath, followed by stirring at room temperature for 3 hours. After concentration, a mixture of THF and MeCN (1/1 (v/v), 40 mL) was added to the residue. TMSCH2N2 (2 mol/L Et2O solution, 18.3 mL) was added thereto at 0° C., followed by stirring at room temperature for 2 hours. After concentration, a mixture of 1,4-dioxane and water (1/1 (v/v), 60 mL) and then silver acetate (916 mg) were added thereto, followed by stirring at 100° C. for 2 hours. After concentration, a saturated aqueous NaHCO3 solution was added thereto, followed by stirring at room temperature for 1 hour. EtOAc was added thereto, and the solid was removed by filtration through Celite (registered trademark) to separate the organic layer. Under ice cooling, 3 mol/L HCl was added to the aqueous layer to make the system acidic. The aqueous layer was extracted from CHCl3 (50 ml*9). The combined organic layer was filtered through a phase separator, and the filtrate was concentrated under reduced pressure to yield the title compound (2.46 g, colorless powder). MS (ESI neg.) m/z: 231, 233 ([M-H]-).
Reference: [1] Patent: US2013/197217, 2013, A1, . Location in patent: Paragraph 0523; 0524; 0525
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YieldReaction ConditionsOperation in experiment
38%
Stage #1: for 24 h; Heating / reflux
Synthesis of Compound 10, N-(3-fluorobenzyl)-4-phenyl-2-fluorophenylacetamide, KX1-313; Synthesis of 4-Bromo-2-fluoro-phenylacetamide: 4-Bromo-2-fluorobenzylbromide (5 gm, 18.7 mmole) was dissolved in 30 ml ethanol, to which water solution (10 ml) of KCN (2.43 gm, 37.4 mmole) was added, refluxed overnight, then it was cooled to room temperature, poured into 200 ml of crushed ice, filtered, chromatographed using 1:1 ethyl acetate followed by ethyl acetate (the cyano compound was hydrolyzed on the silica gel to produce the carboxamide), which was evaporated to produce white solid, (1.3 gm, 32percent) H1-NMR INOVA-500 (DMSO d6) δ 3.436 (s, 2H), 7.005(s, 1H), 7.289(t, J=8.0 Hz, 1H), 7.361(d, J=8.0 Hz, 1H), 7.478(m, 1H), 7.517(s, 1H). Synthesis of 4-Bromo-2-fluoro-phenylacetic acid: 4-Bromo-2-fluoro-phenylacetamide (1.3 gm) was suspended in 100 ml of 30percent NaOH, heating at reflux temperature for 24 hrs, cooled to room temperature, washed with DCM and ethyl acetate. The aqueous layer was acidified with conc. HCl, extracted with ethyl acetate, evaporated; the residue was crystallized from isopropanol-water to give needle crystals (0.5 gm, 38percent) H1-NMR INOVA-500 (DMSO d6) δ 3.619(s, 2H), 7.316(t, J=8.0 Hz, 1H), 7.379(dd, J=8.0, 1.5 Hz, 1H), 7.516(dd, J=8.0, 1.5 Hz, 1H), 12.555(s, 1H). Synthesis of 4-phenyl-2-fluorophenylacetic acid: 4-Bromo-2-fluoro-phenylacetic acid (0.25 gm, 1.1 mmole), phenylboronic acid (0.15 gm, 1.2 mmole) and 50percent water wet 10percent Palladium carbon (0.07 gm, 0.033 mmole Pd) were added to 10 ml of 5:1 water isopropanol mixture, then Na2CO3 (0.14 gm, 1.3 mmole) dissolved in 3 ml of water was added to the above mixture, the reaction was heated at 65-70° C. overnight, the reaction was cooled to room temperature, diluted with 20 ml of 70:15:1 i-PrOH/H2O/10percent NaOH, filtered, the catalyst was washed with 20 ml.x.3 using the above mixture, the filtrate was acidified using 20percent H2SO4, filtered and dried (0.2 gm, 83percent) H1-NMR INOVA-500 (DMSO d6) δ 3.675(s, 2H), 7.382-7.518(m, 6H), 7.707(d, J=7.5 Hz, 2H), 12.498(s, 1H). Synthesis of N-(3-fluorobenzyl)-4-phenyl-2-fluorophenylacetamide: 4-phenyl-2-fluorophenylacetic acid (0.2 gm, 0.9 mmole), 3-fluorobenzylamine (0.14 ml, 1.1 mmole), PyBOP (0.57 gm, 1.1 mmole), and DIEA (0.36 ml, 2.2 mmole) was dissolved in DMF stirred overnight, the reaction mixture was then poured into water, solid was collected by filtration, re-crystallized using water-methanol. (0.20 gm, 70percent); H1-NMR INOVA-500 (DMSO d6) δ 3.612(s, 2H), 4.318(d, J=6 Hz, 2H), 7.064-7.117(m, 3H), 7.345-7.503(m, 7H), 7.695(d, J=7.5 Hz, 2H), 8.660(t, J=6 Hz, 1H). MS (m/z) 338.1 (M+H)+.
Reference: [1] Patent: US2006/160800, 2006, A1, . Location in patent: Page/Page column 76
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Reference: [1] Patent: US2014/275111, 2014, A1,
[2] Patent: WO2014/141187, 2014, A1,
[3] Patent: WO2016/38519, 2016, A1,
[4] Patent: WO2016/38552, 2016, A1,
[5] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 623 - 628
  • 6
  • [ 112704-79-7 ]
  • [ 114897-92-6 ]
Reference: [1] Patent: US2013/197217, 2013, A1,
  • 7
  • [ 67-56-1 ]
  • [ 114897-92-6 ]
  • [ 193290-19-6 ]
YieldReaction ConditionsOperation in experiment
99% for 18 h; Reflux A mixture of 2-(4-bromo-2-fluorophenyl)acetic acid (20.2 g, 86.6 mmol) and concentrated sulfuric acid (7 mL) in methanol (200 mL) was heated to reflux for 18h. After removal of solvent, the residue was diluted with DCM (200 mL) and washed with saturated sodium bicarbonate, brine and dried over sodium sulfate. After concentration, it was afforded methyl 2- (4-bromo-2-fluorophenyl)acetate (21.1 g, 99percent) as a brown oil. MS (ESI): m/z = 280.1 [M+1]+.
94%
Stage #2: at 65℃; for 4 h;
Step 1 [0388] Required aryl halo/hydroxy carboxylic acids were esterified by refluxing with excess methanol/ethanol in presence of catalytic sulfuric acid or refluxing the required aryl halo/hydroxy carboxylic acid with thionyl chloride-Methanol/ethanol followed by standard work up involving distillation of excess alcohol and subsequent treatment of residue with aq. sodium bicarbonate followed by extraction with dichloromethane/ethyl acetate. Purification was carried out by column chromatography over 100-200 mesh silica gel using hexane-ethyl acetate. The details of compounds synthesized are as below in Table 10.
94% Reflux To a solution of 2-(4-bromo-2-fluorophenyl)acetic acid (260 g, 1.13 mol) in MeOH (2 L) was added H2SO4 (30 mL) at rt. The solution was heated to reflux overnight. Then the solvent was concentrated and distributed between EA and saturated NaHC03 solution. The combined organic extract was washed with brine, dried over NaaSOzi, filtered and concentrated. Another batch was repeated using the same procedure. Then the two batches were combined to provide methyl 2-(4- bromo-2-fluorophenyl)acetate (520 g, 94percent). TLC (PE/EA = 10: 1, Rf = 0.7). lH NMR (400 MHz, CDCI3) δ 7.25-7.20 (m, 2H), 7.14 (t, J= 8.0 Hz, 1H), 3.70 (s, 3H), 3.62 (s, 2H).
94% Reflux To a solution of 2-(4-bromo-2-fluorophenyl)acetic acid (260 g, 1.13 mol) in MeOH (2 L) was added H2S04 (30 mL) at a The solution was heated to reflux overnight. Then the solvent was concentrated and the residue was distributed between EA and saturated NaHCO3 solution. The organic extract was washed with brine, dried over Na2SO4, filteredand concentrated. Another batch was prepared following the same procedure. Then the two batches were combined to provide methyl 2-(4-bromo-2-fluorophenyl)acetate (520 g, 94percent). TLC (PE/EA = 10:1, Rf = 0.7). ‘H NMR (400 IVIHz, CDC13) 7.25-7.20 (m, 2H),7.14 (t, J 8.0 Hz, 1H), 3.70 (s, 3H), 3.62 (s, 2H).
94% Reflux Step 6: Methyl 2-(4-bromo-2-fluoro To a solution of 2-(4-bromo-2-fluorophenyl)acetic acid (260 g, 1.13 mol) in MeOH (2 L) was added H2S04 (30 mL) at rt. The solution was heated to reflux overnight. Then the solvent was concentrated and the residue was distributed between EA and saturated NaHC03 solution. The organic extract was washed with brine, dried over NaaSOzi, filtered and concentrated. Another batch was prepared following the same procedure. Then the two batches were combined to provide methyl 2-(4-bromo-2-fluorophenyl)acetate (520 g, 94percent). TLC (PE/EA = 10: 1, Rf = 0.7). lH NMR (400 MHz, CDC13) δ 7.25-7.20 (m, 2H), 7.14 (t, J= 8.0 Hz, 1H), 3.70 (s, 3H), 3.62 (s, 2H).

Reference: [1] Patent: WO2017/108723, 2017, A2, . Location in patent: Page/Page column 225; 226
[2] Patent: US2014/194383, 2014, A1, . Location in patent: Paragraph 0386-0388; 0390
[3] Patent: WO2014/141187, 2014, A1, . Location in patent: Page/Page column 54; 55
[4] Patent: WO2016/38519, 2016, A1, . Location in patent: Page/Page column 36; 37
[5] Patent: WO2016/38552, 2016, A1, . Location in patent: Page/Page column 51
[6] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 7, p. 623 - 628
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  • [ 18107-18-1 ]
  • [ 193290-19-6 ]
YieldReaction ConditionsOperation in experiment
91% at 20℃; Inert atmosphere Diazomethyl-trimethyl-silane (11.6 mL of 2.0 M, 23.2 mmol) was added dropwise to a solution of 2-(4-bromo-2-fluoro-phenyl)acetic acid (4.50 g, 19.3 mmol) in toluene (7.7 mL) and MeOH (7.7 mL) under a nitrogen atmosphere at room temperature. A persistent yellow color remained after complete addition of diazomethane. The reaction was then quenched with a few drops of acetic acid and the solvents were removed under reduced pressure. The residue was purified by silica gel flash column chromatography using 0-10percent EtOAc in hexanes to yield methyl 2-(4-bromo-2-fluoro-phenyl)acetate (4.32 g, 91percent). 1H NMR (400 MHz, CDCl3) δ 7.28-7.22 (m, 2H), 7.15 (t, J=8.0 Hz, 1H), 3.71 (s, 3H), 3.63 (d, J=1.0 Hz, 2H).
Reference: [1] Patent: US2012/196869, 2012, A1, . Location in patent: Paragraph 0449; 0450; 0451
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Reference: [1] Patent: WO2007/69986, 2007, A1, . Location in patent: Page/Page column 95-96
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