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CAS No. : | 5162-03-8 | MDL No. : | MFCD00000558 |
Formula : | C13H9ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VMHYWKBKHMYRNF-UHFFFAOYSA-N |
M.W : | 216.66 | Pubchem ID : | 78838 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.33 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.82 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 3.95 |
Log Po/w (WLOGP) : | 3.57 |
Log Po/w (MLOGP) : | 3.53 |
Log Po/w (SILICOS-IT) : | 4.04 |
Consensus Log Po/w : | 3.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.13 |
Solubility : | 0.016 mg/ml ; 0.0000738 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.01 |
Solubility : | 0.0212 mg/ml ; 0.000098 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.49 |
Solubility : | 0.000708 mg/ml ; 0.00000327 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.54 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.1% | With sodium tetrahydroborate; In ethanol; at 20℃; for 3h; | (1) (2-Chlorophenyl)(phenyl)methanol To a solution (100 ML) of 2-chlorobenzophenol (10.0 g, 46.2 mmol) in ethanol was added sodium borohydride (876 mg, 23.1 mmol), the mixture was stirred at room temperature for 3 hours, and the solvent was distilled off under reduced pressure.. The residue was poured into water, and was extracted with ethyl acetate.. The extracted solution was washed with water, was dried with anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure, to obtain the titled compound as oil. 9.50 g (94.1%) 1H-NMR (CDCl3) delta; 2.35 (1H, d, J = 4.0 Hz), 6.22 (1H, d, J = 4.0 Hz), 7.18 to 7.63 (9H, m) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With hydroxylamine hydrochloride; water; sodium acetate; In ethanol; for 24h;Inert atmosphere; Reflux; | A mixture of aromatic ketone (1b, 216 mg, 1 mmol, 1.0 equiv.), hydroxylamine hydrochloride (83.4 mg, 1.2 mmol, 1.2 equiv.) and sodium acetate trihydrate (163.3 mg, 1.2 mmol, 1.2 equiv.) dissolved in ethanol (5 mL) were refluxed for 24 h under Ar atmosphere. H2O was added to the mixture and the reaction mixture was extracted by ethyl acetate (8 mL 3 times). The combined organic phase was washed with brine and dried over Na2SO4. The solvent was evaporated and the residue was purified by silica gel column chromatography to give intermediate product (196.4 mg, 85 %). |
With hydroxylamine hydrochloride; sodium hydroxide; In ethanol; water; at 75℃; | General procedure: Aqueous NaOH solution (10 mL,20 M) was added to a mixture of substituted benzophenone(0.05mol) and hydroxylamine hydrochloride (0.1 mol) in ethanol (50 mL) at roomtemperature. Then, the reaction washeated to 75C and stirred until the starting material wascompletely consumed as indicated by TLC.The mixture wascooled to room temperature and filtered. The filtrate wasevaporated and dissolved in chloroform, washed with water.The crude compound was recrystallized by ethanol to give awhite solid [21]. | |
With pyridine; hydroxylamine hydrochloride; for 24h;Reflux; | A solution of <strong>[5162-03-8]2-chlorobenzophenone</strong> (1.94 g, 9.0 mmol) andhydroxylammonium chloride (3.12 g, 45 mmol) in pyridine (25 mL) was heated to reflux for 24 h.The resulting mixture was diluted with EtOAc, washed with H2O and brine, dried over Na2SO4.The solvents were evaporated to dryness to obtain the corresponding oxime, which was directly usedfor the following reaction. KOtBu (1.0 g, 9.0 mmol) and DMF (10 mL) were added and themixture was heated at 140 C overnight. The resulting solution was diluted with EtOAc, washedwith H2O and brine, and dried over Na2SO4. After removal of solvents in vacuo, the residue wassubjected to silica gel column chromatography (hexane/EtOAc = 10/1) to give the title compound aswhite solid (1.46 g, 83%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; at 80℃; for 0.5h; | General procedure: A mixture of alcohols (1 mmol) and DBDMH or DCDMH (1-1.5 mmol) in a 10 mL round-bottomed flask sealed with a stopper, was stirred in an oil-bath for the appropriate time and temperature (Table 1) under solvent-free condition. Then, as monitored by TLC (eluent n-hexane/acetone 10:2), hot water (10 mL) was added to mixture and stirred magnetically for 10 min. Then, the solution was extracted with (CH2Cl2/water (2 × 10 mL)) and organic phase dried over anhydrous Na2SO4 (1 g). Evaporation of the solvent gave the corresponding carbonyl compounds. Melting points and spectral data of all products are fully consistent with those previously reported. The structures of the products were confirmed from physical and spectroscopic data such as melting points, 1H NMR and 13C NMR spectra, fully consistent with those previously reported.17,18 |
71% | With Iron(III) nitrate nonahydrate; N-hydroxyphthalimide; oxygen; In acetonitrile; at 25℃; under 760.051 Torr; | General procedure: Substrate (1 mmol) and the desired amounts of Fe(NO3)3·9H2Oand NHPI were added to 1.5 mL of acetonitrile in a 15 mL test tube.The solution was maintained for 20 h under an atmospheric pres-sure of O2and at 25C. After the reaction was quenched by Na2S2O3solution, 60 mg of nitrobenzene, serving as an internal standard,was added to the reaction system. The solution was centrifugedand the supernatant was diluted with diethyl ether and dried withanhydrous Na2SO4for 30 min. The products were analyzed by GC,and further confirmed by GC-MS. The isolated yield was obtainedthrough column chromatography generally performed on silica gel(200-300 mesh). |
With oxygen; at 120℃; for 12h; | Add 0.5 mmol of 1-(2-chlorophenyl)(phenyl)methanol to the test tube.Add 1.5 mmol of dipropylene glycol dimethyl ether to the oxygen balloon, react at 120 C for 12 hours until the reaction is complete, add 2.5 mmol of sodium formate to the reaction system, add 0.0025 mmol of catalyst B, add methanol: water (3:1) 4 mL, nitrogen The mixture was replaced by 3 times, and reacted at 50 C for 12 hours. After the reaction was completed, the mixture was washed with water, and the aqueous phase was extracted three times with ethyl acetate. The organic phase was concentrated to dryness and then purified by column chromatography ( petroleum ether: ethyl acetate = 2:1). (S)-1-(2-Chlorophenyl)(phenyl)methanol (97.01 mg), yield 89%, ee, 95%. HPLC separation conditions: chiral column OD-H column, mobile phase: n-hexane / isopropanol = 95: 5 (volume ratio), flow rate: 1.0 ml / min, wavelength: 254 nm, temperature, 25 C, t1 = 13.87min, t2 = 17.21min; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide for 18h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With acetyl chloride; In ethanol; at 20℃; for 18h; | Acetyl chloride (0.4 g, 0.36 mL, 5.1 mmol, 5.1 equiv.) was added slowly to 4 mL EtOH at 0 C. Stirring was continued for 30 min at room temperature. (2-Chlorophenyl)(phenyl)methanone (1b, 1.0 mmol, 1.0 equiv.) was dissolved in ethanol (6 mL) and added to acidic EtOH-solution followed by addition of p-toluenesulfonylhydrazide (0.48 g, 2.6 mmol, 2.6 equiv.). The reaction was stirred overnight (18 h) at room temperature. The reaction was monitored by TLC. When the reaction completed, the reaction mixture was poured into water (10 mL). The obtained mixture was rotary evaporated until the complete removal of EtOH. The residue was extracted by EtOAc (8 mL × 3). The reactions were monitored by TLC, wherein the mixture was poured into water and the aqueous solution extracted with EtOAc. Combined organic layer was washed with water (20 mL) and brine (20mL), dried over Na2SO4, filtered and concentrated on rotavapor under reduced pressure. Finally the residue was purified by silical gel column chromatography to give corresponding intermediate product (30.7 mg, 80 %). |
With toluene-4-sulfonic acid; In ethanol; for 5h;Reflux; | General procedure: To a solution of benzophenone (7.28 g, 40 mmol) in EtOH (30 mL)were added TsNHNH2 (7.44 g, 40 mmol) and TsOH·H2O (76 mg, 0.4mmol, 1 mol%). The resulting mixture was refluxed for 5 h. After completionof the reaction, the mixture was cooled to r.t., the precipitatewas collected by filtration, and washed with PE. The precipitate wasdried in a desiccator under vacuum to afford the pure product 5a(13.12 g, 94%). The yields for other tosylhydrazones 5b-k were about75-95%. The reactions were usually carried out overnight and weremonitored by TLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With potassium tert-butylate; hydrogen;triphenylphosphine; In toluene; tert-butyl alcohol; at 25℃; under 15201 Torr; for 24h;Product distribution / selectivity; | Several aromatic ketones were reduced using the same process described in Example 19. The hydrogenation conditions and results were shown in Table 3. TABLE 3 Asymmetric hydrogenation of simple aryl ketones catalyzed byRuCl2[(R,S)-Josiphos)][(S)-Me-bimaH)][(RS,S)-8] complex.a P/H2 Yieldee (%)b Entry Substrate S/C ratio (atm) Time (h)(%)b (config)c 1 acetophenone 1,000 8 2 100 96 (S) 2 acetophenone 10,000 20 12 100 96 (S) 3d acetophenone 50,000 40 10 100 97 (S) 4 4-MeO-acetophenone 5,000 20 16 95 97 (S) 54-CF3-acetophenone 5,000 20 8 90 82 (S) 6 2-Me-acetophenone 5,000 20 8 100 95 (S) 7 3-Br-acetophenone 5,000 20 6 100 92 (S) 8e 5,000 20 24 95 99 (R) 9 1,000 8 12 92 94 (S) 10 1,000 8 12 100 97 (S) aHydrogenation conditions: [ketone] = 0.3-1.9M, [(RS,S)-8] = 0.04-0.3 mM, [KO-t-C4H9] = 15-20 mM, [PPh3] = 1.0-3.4 mM, t = 25 C., solvent = toluene/t-BuOH (9/1).bDetermined by GC.cAbsolute configuration (config) determined from [alpha]D.dToluene/t-BuOH (7/3).eYield determined by 1H NMR; ee determined by HPLC. |
Reaction conditions: 100-150 mg substrate, substrate concentration = 0.6-1 M in toluene. | ||
Reaction conditions: 100-150 mg substrate, substrate concentration = 0.6-1 M in toluene. |
With potassium tert-butylate; hydrogen;trans-RuCl2[(S,S)-DIOP][(S)-Me-bimaH]; triphenylphosphine; In toluene; tert-butyl alcohol; at 25 - 30℃; under 15201 Torr; for 8h;Autoclave;Product distribution / selectivity; | Accurately weighed amounts of (S5,S)-9 (0.9 mg, 1 mumol), solid KO-^-C4H9 (6 mg, 0.05 mmol) and sometimes derivatives [eg. PPh3 (0.3 mg, 1 mumol)] were placed in a pre-oven-dried (120 0C) 350-mL autoclave containing a magnetic stirring bar, and placed under high vacuum for at least 20 min before purging with argon. Freshly distilled solvent (toluene, 2.7 mL; t-BuOH, 0.3 mL) and purified ketones (1 mmol, S/C = 1,000) were placed into a pre-dried Schlenk and degassed by 3 cycles of freeze-and-thaw and then added to the autoclave under an Ar atmosphere. H2 was introduced under 20 atm pressure with several quick release-fill cycles before being set to 8 atm. The solution was vigorously stirred at 25 0C and H2 consumption monitored. The H2 was carefully released after a period of time, the solution passed through a short pad of silica gel and solvent removed under reduced pressure. The crude product mixture was analyzed by 1H NMR to determine conversion and chiral GC or HPLC to determine ee of the chiral alcohol products. The hydrogenation results are given in Table 5. | |
With trans-RuCl2[(S)-SEGPHOS][beta-bimaH]; potassium tert-butylate; hydrogen; In toluene; at 25 - 120℃; under 6080.41 - 7600.51 Torr; for 8h;Schlenk technique; | Under argon protection, 1.0 mg (0.001 mmol) of catalyst 8 and 7.5 mg (0.067 mmol) of t-BuOK were added to a 100 mL glass reactor pre-dried at 120 C with a magnetic stirrer; After vacuuming for at least 5 minutes, argon gas was introduced for replacement, and repeated 3 times; 210 mg of 2'-chlorodiphenyl ketone and 3.0 mL of freshly distilled toluene were added to a Schlenk tube pre-dried at 120 C, degassed by bubbling with argon for 5 min, and then transferred to a glass reaction vessel under argon gas protection;First pass high-purity hydrogen to 10 atm and then carefully release the hydrogen gas. The gas-gassing is repeated three times. Finally, the hydrogen gas is charged to 8 atm and maintained, and the mixture is rapidly stirred at 25 C for 8 hours. Monitor the consumption of H2; reach the preset reaction time, release the hydrogen in the reactor, filter the reaction through a silica gel column, and distill off the solvent under reduced pressure.The 2'-chlorodiphenylmethanol conversion and ee values of the product were tested by chiral GC column and the absolute configuration of the product was determined by polarimetry. By gas chromatography, the product had an enantiomeric excess of 92.5%, a conversion of 91.1%, and an absolute configuration of the R configuration. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With [(1S,2S)-N-(p-toluensulfonyl)-1,2-diphenylethanediamine](p-cymene)ruthenium (I); sodium formate; In methanol; water; at 50℃; for 12h;Green chemistry; | Add 0.5 mmol of 1-(2-chlorophenyl)(phenyl)methanol to the test tube.Add 1.5 mmol of dipropylene glycol dimethyl ether to the oxygen balloon, react at 120 C for 12 hours until the reaction is complete, add 2.5 mmol of sodium formate to the reaction system, add 0.0025 mmol of catalyst B, add methanol: water (3:1) 4 mL, nitrogen The mixture was replaced by 3 times, and reacted at 50 C for 12 hours. After the reaction was completed, the mixture was washed with water, and the aqueous phase was extracted three times with ethyl acetate. The organic phase was concentrated to dryness and then purified by column chromatography ( petroleum ether: ethyl acetate = 2:1). (S)-1-(2-Chlorophenyl)(phenyl)methanol (97.01 mg), yield 89%, ee, 95%. HPLC separation conditions: chiral column OD-H column, mobile phase: n-hexane / isopropanol = 95: 5 (volume ratio), flow rate: 1.0 ml / min, wavelength: 254 nm, temperature, 25 C, t1 = 13.87min, t2 = 17.21min; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | Stage #1: chloromethyltriphenylphosphonium chloride With sodium hydride In tetrahydrofuran at 0℃; for 1.5h; Stage #2: (2-chlorophenyl)(phenyl)methanone In tetrahydrofuran at 20℃; for 3h; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With C28H40Br4N4Pd2; potassium carbonate; In ethanol; water; at 50℃; for 5h; | General procedure: Catalyst A (18 mg, 2 mol %), K2CO3 (276 mg, 2 mmol), and (1:1) ethanol/water mixed solvent (3 mL) were taken in a 25 mL round bottom flask and then benzoylchloride (1.2 mmol) and arylboronic acid (1 mmol) were introduced into it. The resulting mixture was immersed in a preheated oil bath at 50 C for requisite reaction time as given in Scheme 1. After completion of reaction, water (20 mL) was added to it and the mixture was extracted with diethyl ether (3×10 mL). The combined organic layer was dried over anhydrous Na2SO4 and concentrated under reduced pressure. Finally the crude product was purified by column chromatography using silica gel |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | Stage #1: (3-dimethylaminopropyl)-triphenylphosphoniumbromide With n-butyllithium In tetrahydrofuran; hexane at 0℃; Stage #2: (2-chlorophenyl)(phenyl)methanone In tetrahydrofuran; hexane at 0 - 20℃; Further stages.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium iodide | 4 Coupling Reaction of 2-Chlorobenzophenone using a nickel catalyst comprising tri(2-methylphenyl) phosphite EXAMPLE 4 Coupling Reaction of 2-Chlorobenzophenone using a nickel catalyst comprising tri(2-methylphenyl) phosphite A mixture of anhydrous nickel chloride (50 mg, 0.39 mmol), sodium iodide (300 mg, 2 mmol), tri(2-methylphenyl)phosphite (340 mg, 0.97 mmol), 2-chlorobenzophenone (1.01 g, 4.7 mmol) and zinc chloride (1 g, 7.4 mmol) in NMP (8 ml) was prepared in a glovebox and then stirred at 60° C. for 1 hour. To the solution was added activated zinc dust (1.5 g, 23 mmol) prepared in accordance with the procedure of Example 1 under helium. The mixture was stirred at 60° C. for 13 hours. 2,2'-dibenzoylbiphenyl was obtained quantitatively based on GC analysis. The GC retention time of the dimer was the same as that of dimer obtained using a literature coupling method. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With N-Bromosuccinimide; water; In chloroform; for 3h;Reflux; | General procedure: In around-bottom flask, diarylmethanes (1.0 mmol), NBS (889.9 mg, 5.0 mmol) andwater (0 or 5.0 mmol) were dissolved in CHCl3 (4.0 mL). After refluxing for 3 h in the air, the reaction mixture was quenched withNa2S2O3·5H2O, cooled to roomtemperature, washed with 5mL CH2Cl2, dried with MgSO4,and filtered to get clear organic solution. The solvent was removed reduced pressure by a rotary evaporator, and the resulting residue was subjected to column chromatography on silica gel using co-solvent(ethyl acetate / petroleum ether, v/v) as eluent to give the corresponding diaryllketones. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With 2C60H80NaO12(2+)*Cl6Pd2(2-); potassium carbonate; triphenylphosphine; In toluene; at 70℃; for 12h; | General procedure: A 5 mL flask charged with benzoyl chloride (1.0 mmol), arylboronic acid (0.5 mmol),K2CO3 (1.0 mmol), complex 1 (0.5 molpercent, 3.1 mg), PPh3 (0.01 mmol, 1.3 mg) and toluene (2.0mL) was put into a preheated 70 oC oil bath for an appropriate period of time under air. After thereaction was finished, the reaction mixture was cooled to room temperature, filtered through ashort silica column and washed with ethyl acetate. Then the combined filtrates were concentratedin vacuo and the residue was purified by flash chromatography (eluent: ethylacetate/petroleumether). All the products were known compounds and characterized by comparing mp, 1H NMRand 13C NMR spectra with literature. |
90% | With [Pd(eta(5)-C5H5)Fe(eta(5)-C5H3-C(CH3)=N-C6H4-4-CH3)Cl(P(C6H5)3)]; potassium carbonate; In toluene; at 60℃; for 12h;Inert atmosphere; | General procedure: A reaction vessel was charged with a mixture of phenylboronic acid (0.5 mmol), K2CO3 (1.0 mmol), catalyst 2 (0.5 mol percent) in toluene (2.0 mL), and stirred for about 20 min under nitrogen atmosphere. Then benzoic anhydride or benzoyl chloride was then added. The mixture was heated to 60 °C and incubated in an oil bath at 60 °C for 12 h under nitrogen atmosphere. After the completion of the reaction, the mixture was quenched by 5 mL water and then extracted with ethyl acetate (3.x.10 mL). The combined organic layer was dried over MgSO4. After removal of the solvent in vacuo, the product was obtained by purifying on preparative TLC, eluting with ethyl acetate/petroleum ether and the yield was calculated based on the phenylboronic acid (the purified products were identified by NMR spectra and comparison of the melting points with the literature data). In the recycle experiment, the residue was subjected to a second run of the acylation reaction by charging with the same substrates (benzoic anhydride or benzoyl chloride, phenylboronic acid, dioxane, and K2CO3) without further addition of cyclopalladated catalyst 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With [Pd(eta(5)-C5H5)Fe(eta(5)-C5H3-C(CH3)=N-C6H4-4-CH3)Cl(P(C6H5)3)]; potassium carbonate; In 1,4-dioxane; at 110℃; for 12h;Inert atmosphere; | General procedure: A reaction vessel was charged with a mixture of phenylboronic acid (0.5 mmol), K2CO3 (1.0 mmol), catalyst 2 (0.5 mol %) in toluene (2.0 mL), and stirred for about 20 min under nitrogen atmosphere. Then benzoic anhydride or benzoyl chloride was then added. The mixture was heated to 60 C and incubated in an oil bath at 60 C for 12 h under nitrogen atmosphere. After the completion of the reaction, the mixture was quenched by 5 mL water and then extracted with ethyl acetate (3×10 mL). The combined organic layer was dried over MgSO4. After removal of the solvent in vacuo, the product was obtained by purifying on preparative TLC, eluting with ethyl acetate/petroleum ether and the yield was calculated based on the phenylboronic acid (the purified products were identified by NMR spectra and comparison of the melting points with the literature data). In the recycle experiment, the residue was subjected to a second run of the acylation reaction by charging with the same substrates (benzoic anhydride or benzoyl chloride, phenylboronic acid, dioxane, and K2CO3) without further addition of cyclopalladated catalyst 2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With [Pd(2-((1-naphthalenyl)methylene)-N-phenylhydrazinecarbothioamide)Cl(PPh3)]; caesium carbonate; In toluene; at 110℃; for 12h; | General procedure: Arylboronic acid (1 mmol), aromatic aldehyde (1.5 mmol), Cs2CO3 (3.0 mmol), catalyst (5.0 mol%) and toluene (3.0 ml) were taken in a round-bottom flask. The mixture was then heated under reflux for 12 h under aerobic conditions and monitored by TLC. At the end of the specified time, the reaction mixture was cooled to room temperature, quenched with 1 N HCl (5 ml) and finally extracted with ethyl acetate (2 × 5 ml). The combined extracts were dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure. The residue obtained was subjected to flash chromatography on a silica gel column to purify the desired ketone. |
65% | With potassium phosphate; 3,3-dimethyl-butan-2-one; C14H10Cl2N2O2Ru; tri tert-butylphosphoniumtetrafluoroborate; In water; toluene; at 100℃; for 24h; | General procedure: In a typical run, an oven-dried 10 mL round bottom flask was charged with a known mole percent of ruthenium catalyst, K3PO4 (1.0 mmol), p-substituted phenylboronic acid (1.25 mmol), ligand (0.05 mmol), arylaldehyde (0.5 mmol) and 2.0 mL toluene and 0.2 mL water as solvent. The flask was placed in a preheated oil bath at required temperature. After the specified time the flask was removed from the oil bath and water (20 mL) added, followed by extraction with ether (4 × 10 mL). The combined organic layers were washed with water (3 × 10 mL), dried over anhydrous Na2SO4, and filtered. Solvent was removed under vacuum. The residue was dissolved in hexane and analyzed by GCMS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With dipotassium peroxodisulfate; N-chloro-succinimide; trifluorormethanesulfonic acid; palladium diacetate; In 1,2-dichloro-ethane; at 80℃; for 10h; | General procedure: Aromatic ketones (0.2 mmol, 1.0 equiv.), NCS (0.21 mmol, 1.05 equiv.), Pd(OAc)2 (0.01 mmol, 0.05 equiv.) and K2S2O8 (0.21 mmol, 1.05 equiv.) were dissolved in commercially available dichloroethane (1 mL). Then TfOH (0.2 mmol, 1.0 equiv.) was added into the reaction solution. The reaction mixture was stirred at 80 C for 3-30 h. After completion of the reaction, the mixture was cooled to room temperature and then saturated NaHCO3 aqueous solution was added to quench the reaction. The organic layer was separated, dried over anhydrous Na2SO4 and concentrated on rotavapor under reduced pressure. Finally the residue was purified by silical gel column chromatography to give corresponding products. 2-(Chlorophenyl)(phenyl)methanone (1b): 1H NMR (400 MHz, CDCl3): delta 7.83-7.81 (m, 2H), 7.60 (t, 1H, J = 7.6 Hz), 7.49-7.42 (m,4H), 7.39-7.37 (m, 2H); 13C NMR (100 MHz, CDCl3): delta 195.4, 138.8,136.7, 133.8, 131.5, 131.2, 130.2, 129.3, 128.8, 126.8; LRMS (ESI) calcd. for C13H10ClO [M+H]+: 217.03, found 217.03. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With dichloro bis(acetonitrile) palladium(II); cesium fluoride; In 1-methyl-pyrrolidin-2-one; at 80℃; under 760.051 Torr; for 6h; | General procedure: A mixture of aryl silane (0.5 mmol), aryl iodines (0.5 mmol), PdCl2(MeCN)2 (5 mol%), and CsF (0.5 mmol) was stirred at 80oC for 6 h in NMP (5 mL) under CO (1atm). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product (ethyl acetate/hexane). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With dichloro bis(acetonitrile) palladium(II); cesium fluoride; In 1-methyl-pyrrolidin-2-one; at 100℃; under 760.051 Torr; for 6h; | General procedure: A mixture of aryl silane (0.5 mmol), aryl bromides (0.5 mmol), PdCl2(MeCN)2 (5 mol%), and CsF (0.5 mmol) was stirred at 100oC for 6 h in NMP under CO (1atm) (5 mL). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product(ethyl acetate/hexane). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With dichloro bis(acetonitrile) palladium(II); cesium fluoride; In 1-methyl-pyrrolidin-2-one; at 80℃; under 760.051 Torr; for 6h; | General procedure: A mixture of aryl silane (0.5 mmol), aryl iodines (0.5 mmol), PdCl2(MeCN)2 (5 mol%), and CsF (0.5 mmol) was stirred at 80oC for 6 h in NMP (5 mL) under CO (1atm). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product (ethyl acetate/hexane). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With dichloro bis(acetonitrile) palladium(II); cesium fluoride; In 1-methyl-pyrrolidin-2-one; at 100℃; under 760.051 Torr; for 6h; | General procedure: A mixture of aryl silane (0.5 mmol), aryl bromides (0.5 mmol), PdCl2(MeCN)2 (5 mol%), and CsF (0.5 mmol) was stirred at 100oC for 6 h in NMP under CO (1atm) (5 mL). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product(ethyl acetate/hexane). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With potassium hexamethylsilazane; In toluene; at 20℃; for 0.25h;Inert atmosphere; | General procedure: A three necked RB flask (25 mL) with a dropping funnel, an air condenser and inlet and outlet tubes for dry N2 gas was cooled to -10 C with ice salt mixture. One of the benzophenones (2 mmol) was dissolved in 2 mL of DMF and transferred under nitrogen atmosphere. 1a, 1b or 2 (4 mmol) was dissolved in 1 mL of DMF and added. A very slow stream of nitrogen was maintained in the case of reactions with 1b. KHMDS (0.798 g, 4 mmol) dissolved in 2 mL of DMF was added drop wise over a 5 min period while the contents were kept stirred. Different colour change occurred in all cases (violet in case of benzophenone) in the beginning but got discharged slowly. After about 15 min, water (3 mL), dil. H2SO4 (1 mL) and ether (10 mL) were added in that sequence. The contents were stirred at -10 C for 5 min, brought to RT, the layers separated, water layer extracted with 2 x 10 mL of ether, all the organic layers combined, washed with dil. Sodium bicarbonate till it was faintly acidic to pH paper and dried over anhydrous sodium sulfate. Upon evaporation of the solvent the crude mixture was chromatographed on silica gel using hexane-benzene. Isolated percentage yield of individual product isgiven in Table 1. 4.2. Reaction of benzophenones with 1a, 1b or 2 and KHMDS in THF or toluene The above procedure was followed except that THF or toluene replaced (in volume quantity) DMF. The reaction was done at RT using a water bath as heat sink. Reaction was quenched with dil. H2SO4 10 min after the base was added. Extraction procedure similar to the one adopted in Section 4.1 was followed. The crude product contained only excess of 1a or 1b which was removed by evacuation at 1 mm Hg for 30 min keeping the temperature of flask at 90 C (water bath). The products obtained were practically pure (>99% by GC). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With potassium hexamethylsilazane; In toluene; at 20℃; for 0.25h;Inert atmosphere; | General procedure: A three necked RB flask (25 mL) with a dropping funnel, an air condenser and inlet and outlet tubes for dry N2 gas was cooled to -10 C with ice salt mixture. One of the benzophenones (2 mmol) was dissolved in 2 mL of DMF and transferred under nitrogen atmosphere. 1a, 1b or 2 (4 mmol) was dissolved in 1 mL of DMF and added. A very slow stream of nitrogen was maintained in the case of reactions with 1b. KHMDS (0.798 g, 4 mmol) dissolved in 2 mL of DMF was added drop wise over a 5 min period while the contents were kept stirred. Different colour change occurred in all cases (violet in case of benzophenone) in the beginning but got discharged slowly. After about 15 min, water (3 mL), dil. H2SO4 (1 mL) and ether (10 mL) were added in that sequence. The contents were stirred at -10 C for 5 min, brought to RT, the layers separated, water layer extracted with 2 x 10 mL of ether, all the organic layers combined, washed with dil. Sodium bicarbonate till it was faintly acidic to pH paper and dried over anhydrous sodium sulfate. Upon evaporation of the solvent the crude mixture was chromatographed on silica gel using hexane-benzene. Isolated percentage yield of individual product isgiven in Table 1. 4.2. Reaction of benzophenones with 1a, 1b or 2 and KHMDS in THF or toluene The above procedure was followed except that THF or toluene replaced (in volume quantity) DMF. The reaction was done at RT using a water bath as heat sink. Reaction was quenched with dil. H2SO4 10 min after the base was added. Extraction procedure similar to the one adopted in Section 4.1 was followed. The crude product contained only excess of 1a or 1b which was removed by evacuation at 1 mm Hg for 30 min keeping the temperature of flask at 90 C (water bath). The products obtained were practically pure (>99% by GC). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With [Pd(2-((1-naphthalenyl)methylene)-N-phenylhydrazinecarbothioamide)Cl(PPh3)]; caesium carbonate; In toluene; at 110℃; for 12h; | General procedure: Arylboronic acid (1 mmol), aromatic aldehyde (1.5 mmol), Cs2CO3 (3.0 mmol), catalyst (5.0 mol%) and toluene (3.0 ml) were taken in a round-bottom flask. The mixture was then heated under reflux for 12 h under aerobic conditions and monitored by TLC. At the end of the specified time, the reaction mixture was cooled to room temperature, quenched with 1 N HCl (5 ml) and finally extracted with ethyl acetate (2 × 5 ml). The combined extracts were dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure. The residue obtained was subjected to flash chromatography on a silica gel column to purify the desired ketone. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With chromium(III) chloride tris(tetrahydrofuran) solvate; In tetrahydrofuran; at 25℃; for 0.25h;Schlenk technique; Inert atmosphere; | General procedure: A dry, argon-flushed Schlenk tube (10 mL), equipped with a stirring bar and a septum, was charged with a solution of CrCl3·3THF (0.15 mL, 0.1 M in THF, 0.015 mmol, 0.03 equiv), the corresponding (hetero)aryl halide (0.5 mmol, 1.0 equiv) and THF (2.5 mL). The alkylmagnesium bromide solution (0.75 mmol, 1.5 equiv) was added dropwise over 2 min via syringe at r.t. After 15 min, the reaction mixture was quenched with sat. NH4Cl solution (1 mL) and diluted with H2O (4 mL). The phases were separated and the aq phase was extracted with EtOAc (3 × 20 mL). The combined organic layers were washed with brine (10 mL), dried over MgSO4 and filtered. The solvent was removed in vacuo and the crude residue was purified by flash column chromatography to give the respective cross-coupled product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With chromium(III) chloride tris(tetrahydrofuran) solvate; In tetrahydrofuran; at 25℃; for 0.25h;Schlenk technique; Inert atmosphere; | General procedure: A dry, argon-flushed Schlenk tube (10 mL), equipped with a stirring bar and a septum, was charged with a solution of CrCl3·3THF (0.15 mL, 0.1 M in THF, 0.015 mmol, 0.03 equiv), the corresponding (hetero)aryl halide (0.5 mmol, 1.0 equiv) and THF (2.5 mL). The alkylmagnesium bromide solution (0.75 mmol, 1.5 equiv) was added dropwise over 2 min via syringe at r.t. After 15 min, the reaction mixture was quenched with sat. NH4Cl solution (1 mL) and diluted with H2O (4 mL). The phases were separated and the aq phase was extracted with EtOAc (3 × 20 mL). The combined organic layers were washed with brine (10 mL), dried over MgSO4 and filtered. The solvent was removed in vacuo and the crude residue was purified by flash column chromatography to give the respective cross-coupled product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | A solution of benzophenone (36.4 mg, 0.20 mmol), tris (trimethylsilyl) amine (70.1 mg, 0.30 mmol, 1.5 equiv.) In THF (0.25 ml) was added to a Schlenk tube equipped with a stirrer at room temperature And P4-tBu base(50.0 muL, 0.040 mmol, 0.20 equiv.) Were charged, then trifluoromethane was bubbled through for 1 minute, and the reaction was carried out at the same temperature for 6 hours. After completion of the reaction, a saturated ammonium chloride aqueous solution was added. The mixture was extracted with methylene chloride, and the collected organic phases were washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, and 2 mL of tetrahydrofuran and tetrabutylammonium fluoride (62.6 mg, 0.24 mmol, 1.2 equiv.) (Hereinafter abbreviated as TBAF) were added and stirred at room temperature for 1 hour . Thereafter, the solvent was distilled off under reduced pressure, and the obtained crude product was purified by silica gel column chromatographyTo obtain 2,2,2-trifluoro-1,1-diphenylethanol (3) as a target product in a yield of 84%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With bis(eta3-allyl-mu-chloropalladium(II)); silver trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 100℃; under 3040.2 Torr; for 24h;Inert atmosphere; Sealed tube; Glovebox; Schlenk technique; Green chemistry; | General procedure: Under an inert nitrogen atmosphere, silver triflate (386 mg,1.5 mmol) was transferred to a Teflon sealed thick-walled 50 ml glass reaction vessel equipped with a stir bar, followed by aryl iodide (1.0 mmol), arene (2.0 mmol), DCE (4 ml) and then a freshly prepared stock solution of [Pd(allyl)Cl]2 (0.2 mg, 5 × 10-4 mmol). The vessel was closed, removed from the glovebox, evacuated and backfilled with carbon monoxide three times, and finally pressurized with 4 atm carbon monoxide. After heating at 100 C for 24 h with stirring, the reaction was cooled to room temperature and carbon monoxide was released. The reaction mixture was filtered through Celite, eluting with dichloromethane. Saturated NaHCO3 was added and the aqueous layer was extracted with dichloromethane. The combined organic layers were concentrated in vacuo and the residue was purified by column chromatography (silica gel, gradient hexane/ethyl acetate 0 to 20%) to afford the pure ketone product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium In tetrahydrofuran at -78℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a 100 mL round bottom flask equipped with a Teflon coated stir bar was added methyltriphenylphosphonium bromide (15 mmol, 1.5 equiv) and THF (40 mL). The reaction mixture was cooled to 0 C and stirred. Once cooled, KOtBu (15 mmol, 1.5 equiv) was added and the system was removed from the ice bath and let stir at room temperature for 0.5 h. Next, ketone (10 mmol, 1 equiv) was added to the system which was then purged with N2 and heated to 50 C for 3 h. Upon completion, the reaction was quenched with water (20 mL), extracted with ether (250 mL), and dried with sufficient MgSO4. The resulting extracts were concentrated in vacuo and purified via flash column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran at -78℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.9% | With oxygen; at 110℃; for 8h;Sealed tube; | Add 0.5mmol of <strong>[24892-81-7]1-chloro-2-(1-phenylvinyl)benzene</strong> and 1mL polyethylene glycol dimethyl ether (MW=250) into a test tube as a solvent, seal the test tube, perform oxygen replacement, and insert the refill The balloon with pure oxygen was placed at 110C for 8 hours and the yield was 90.9%. |
Tags: 5162-03-8 synthesis path| 5162-03-8 SDS| 5162-03-8 COA| 5162-03-8 purity| 5162-03-8 application| 5162-03-8 NMR| 5162-03-8 COA| 5162-03-8 structure
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