Home Cart 0 Sign in  

[ CAS No. 530-46-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 530-46-1
Chemical Structure| 530-46-1
Structure of 530-46-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 530-46-1 ]

Related Doc. of [ 530-46-1 ]

Alternatived Products of [ 530-46-1 ]

Product Details of [ 530-46-1 ]

CAS No. :530-46-1 MDL No. :MFCD06290486
Formula : C14H11FO Boiling Point : -
Linear Structure Formula :- InChI Key :SLMBDAUYJQQTRF-UHFFFAOYSA-N
M.W : 214.24 Pubchem ID :4729012
Synonyms :

Calculated chemistry of [ 530-46-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.24
TPSA : 17.07 Ų

Pharmacokinetics

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) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.73
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 3.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0245 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0355 mg/ml ; 0.000166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.54
Solubility : 0.000624 mg/ml ; 0.00000291 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.57

Safety of [ 530-46-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 530-46-1 ]

* 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 [ 530-46-1 ]

[ 530-46-1 ] Synthesis Path-Downstream   1~79

  • 3
  • [ 288-32-4 ]
  • [ 530-46-1 ]
  • (4-Imidazol-1-yl-phenyl)-p-tolyl-methanone [ No CAS ]
  • 4
  • [ 288-88-0 ]
  • [ 530-46-1 ]
  • p-Tolyl-(4-[1,2,4]triazol-4-yl-phenyl)-methanone [ No CAS ]
  • p-Tolyl-(4-[1,2,4]triazol-1-yl-phenyl)-methanone [ No CAS ]
  • 6
  • [ 530-46-1 ]
  • [ 32792-41-9 ]
  • [ 32792-48-6 ]
  • 7
  • [ 530-46-1 ]
  • [ 106-44-5 ]
  • [ 371-41-5 ]
  • [ 456-22-4 ]
  • [ 99-94-5 ]
  • 8
  • [ 462-06-6 ]
  • [ 874-60-2 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
81% With potassium fluoride; potassium phosphate; copper; Trimethylacetic acid; at 100℃; under 760.051 Torr; for 12h; General procedure: A 25 mL reaction flask was charged with copper nanoparticles (0.1 mmol)Aryl diiodonium (0.5 mmol),Benzene boronic acid (1.5 mmol),Potassium phosphate (1.0 mmol),Potassium fluoride (0.5 mmol), pivalic acid (0.5 mmol) and polyethylene glycol-400 (2.0 g)And introducedAn atmospheric pressureCarbon monoxide.The reaction mixture was reacted at 100 ° C until the reaction was complete and cooled to room temperature,The product was isolated by column chromatography after evaporation of the solvent under reduced pressure.
...presented by the following formula (4) which can respectively correspond to the formula (1) can be obtained.(D) Fluorine substituted aromatic compound represented by the formula (4) corresponding to the hydroxy compound wherein X1 is a substituent of the group (a) in the formula(1):...4-phenylsulfonyl-4'-fluorodiphenylether,2,2'-difluorobenzophenone, 2,3'-difluorobenzophenone,2,4'-difluorobenzophenone, 3,3'-difluorobenzophenone,3,4'-difluorobenzophenone, 4,4'-difluorobenzophenone,4-methyl-4'-fluorobenzophenone, 4-methoxy-4'-fluorobenzophenone,4-phenyl-4'-fluorobenzophenone, 4-nitro-4'-fluorobenzophenone,4-cyano-4'-fluorobenzophenone, 4-chloro-4'-fluorobenzophenone,4-bromo-4'-fluorobenzophenone, 4-acetyl-4'-fluorobenzophenone,...
  • 10
  • [ 530-46-1 ]
  • [ 138750-31-9 ]
  • [ 570384-27-9 ]
  • 11
  • [ 530-46-1 ]
  • [ 130194-42-2 ]
  • [4-(3-amino-1-phenyl-propoxy)-phenyl]-<i>p</i>-tolyl-methanone [ No CAS ]
  • 12
  • [ 5720-05-8 ]
  • [ 459-57-4 ]
  • [ 345-91-5 ]
  • [ 530-46-1 ]
  • 13
  • C16H17F2In [ No CAS ]
  • [ 39248-93-6 ]
  • [ 530-46-1 ]
  • 14
  • tris(4-fluorophenyl)indium [ No CAS ]
  • [ 39248-93-6 ]
  • [ 530-46-1 ]
  • 17
  • [ 530-46-1 ]
  • (R)-NPTS [ No CAS ]
  • 18
  • [ 530-46-1 ]
  • (Methyl-{(R)-3-[4-(4-methyl-benzoyl)-phenoxy]-3-phenyl-propyl}-amino)-acetic acid ethyl ester [ No CAS ]
  • 19
  • [ 530-46-1 ]
  • {(R)-3-[4-(4-Methyl-benzoyl)-phenoxy]-3-phenyl-propylamino}-acetic acid ethyl ester [ No CAS ]
  • 20
  • [ 530-46-1 ]
  • [3H]-(R)-N-[3-phenyl-3-(4'-(4-toluoyl)phenoxy)propyl]sarcosine [ No CAS ]
  • 21
  • [ 530-46-1 ]
  • C28H30(3)HNO4 [ No CAS ]
  • 22
  • [ 530-46-1 ]
  • [ 866009-63-4 ]
  • 23
  • [ 530-46-1 ]
  • p-Tolyl-(4-[1,2,4]triazol-1-yl-phenyl)-methanol [ No CAS ]
  • 24
  • [ 530-46-1 ]
  • [ 128458-85-5 ]
  • 25
  • [ 530-46-1 ]
  • 1-[4-(Chloro-p-tolyl-methyl)-phenyl]-1H-imidazole [ No CAS ]
  • 26
  • [ 530-46-1 ]
  • [ 128458-46-8 ]
  • 27
  • [ 530-46-1 ]
  • [ 128458-70-8 ]
  • 28
  • [ 530-46-1 ]
  • [ 128458-72-0 ]
  • 29
  • [ 530-46-1 ]
  • [ 128458-86-6 ]
  • 30
  • [ 530-46-1 ]
  • [ 128458-74-2 ]
  • 31
  • [ 530-46-1 ]
  • [ 128458-88-8 ]
  • 34
  • [ 403-43-0 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
aluminium trichloride; In toluene; REFERENCE EXAMPLE 2 (Synthesis of starting material for Reference Example 1) STR529 Into a toluene suspension (200 ml) of aluminum chloride (26 g), a toluene solution (50 ml) of p-fluorobenzoyl chloride (16 g) was dropwise added at a room temperature. Subsequently, the mixture was stirred for 20 hours at a room temperature, and then carefully poured into ice-water. Toluene (200 ml) was added thereto, and then the organic layer was separated, and washed successively with aqueous 2N hydrochloric acid solution, water and aqueous saturated sodium chloride solution, followed by drying over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure to obtain 4-fluoro-4'-methylbenzophenone (16 g). melting point: 97-98° C.
  • 35
  • [ 34241-39-9 ]
  • [ 530-46-1 ]
  • [ 91457-13-5 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In tetrachloromethane; REFERENCE EXAMPLE 1 (Synthesis of starting materials for Synthesis Example 8) STR528 A carbon tetrachloride solution (200 ml) of <strong>[530-46-1]4-fluoro-4'-methylbenzophenone</strong> (16 g), N-bromosuccinimide (14.2 g) and 2,2'-azodi-isobutyronitrile (0.1 g) was heated for 16 hours with refluxing. After the mixture was cooled to a room temperature, the precipitates were collected by filtration, and the solvent was distilled off to obtain 4-bromomethyl-4'-fluorobenzophenone (20 g). melting point: 73-75° C.
  • 36
  • [ 456-22-4 ]
  • [ 108-88-3 ]
  • [ 530-46-1 ]
  • 37
  • [ 1765-93-1 ]
  • [ 874-60-2 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide; In toluene; at 100℃; for 2h;Schlenk technique; General procedure: An oven-dried Schlenk flask, equipped with a magnetic stir bar, septum and a condenser was charged with acyl chloride (1.0 mmol), arylboronic acid (1.0 mmol), NaOH (4 mmol) and 5.0 mL of toluene. The flask was immersed and stirred in an oil bath at 100 °C. Upon complete consumption of starting materials as determined by GC analysis, the water (10.0 mL) was added. The reaction mixture was extracted with diethyl ether (3 × 5.0 mL). The combined organic layer was collected, dried over anhydrous Na2SO4 and concentrated in vacuum to afford product which was purified by silica gel column chromatography (eluent: n-hexane/ethyl acetate = 9:1 or 8:2).
45% With C30H38Cl2N8Pd(2+)*2Cl(1-); sodium carbonate; In water; acetone; at 60℃; for 12h; General procedure: The catalyst (3.8 mg, 1.0 molpercent), Na2CO3 (170 mg, 1.6 mmol), H2O (1.5 mL) and acetone (1.5 mL) was added into a 25 mL schlenk flask, then the reactor was stirred at room temperature for several minutes to dissolve the catalyst and base homogenously. Subsequently, benzoyl chloride (1.0 mmol) and boronic acid (1.2 mmol) were introduced. Then the flask was immersed in an oil bath preheated at 60 °C for 12 h. After the reaction was completed, the mixture was extracted with diethyl ether, and the combined organic layer was dried over anhydrous Na2SO4 and was subsequently purified by flash chromatography using silica gel (petroleum ether/ethyl acetate = 20:1) yielding the desired products.
  • 38
  • [ 1194-02-1 ]
  • [ 824-79-3 ]
  • [ 530-46-1 ]
  • 39
  • [ 349-88-2 ]
  • [ 104-85-8 ]
  • [ 530-46-1 ]
  • 40
  • [ 106-38-7 ]
  • [ 459-57-4 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
98% n-Butyllithium (1.67 M solution in hexane, 1.32 mL, 2.2 mmol) was added dropwise to a solution of 1-bromo-4-methylbenzene (342 mg 2.0 mmol) in THF (3 mL) at -78 °C for 30 min. Then, 4-fluorobenzaldehyde (261 mg, 2.1 mmol) was added to the mixture at -78 °C and the obtained mixture was stirred at room temperature for 1 h. Then, after removal of the solvent, I2 (812 mg,3.2 mmol), K2CO3 (829 mg, 6.0 mmol), and t-BuOH (3 mL) were added and the obtained mixture was stirred for 3 h at refluxing conditions. The reaction mixture was quenched with satd aq Na2SO3 (5 mL) and was extracted with CHCl3 (3.x.20 mL). The organic layer was washed with brine and dried over Na2SO4 to provide 4-fluoro-4'-methylbenzophenone in 98percent yield with high purity. If necessary, the product was purified by a short flash columnchromatography (silica gel; hexane/CHCl3=1:3) to give pure 4-fluoro-4'-methylbenzophenone as a colorless solid.
74% General procedure: [Using Mg turnings]: A solution of p-bromotoluene (1112 mg, 6.5 mmol) in dry THF (4 mL) was added dropwise to Mg turnings (182 mg 7.5 mmol) in THF (6 mL) at room temperature and then, the mixture was stirred at room temperature for 1 h. A solution of p-chlorobenzaldehyde (703 mg, 5.0 mmol) in THF (5 mL) was added to the mixture at 0 °C and the obtained mixture was stirred at room temperature for 2 h. Then, DIH (1520 mg, 4.0 mmol), K2CO3 (1451 mg, 10.5 mmol), and t-BuOH (15 mL) were added and the obtained mixture was stirred for 20 h at refluxing conditions. The reaction mixture was quenched with satd aq Na2SO3 (10 mL) and was extracted with CHCl3 (3.x.25 mL). The organic layer was washed with brine and dried over Na2SO4. Purification by short column chromatography (silica gel; hexane/CHCl3=1:1) yielded p-chlorophenyl p-tolyl ketone (934 mg, 81percent).
  • 41
  • [ 13222-85-0 ]
  • [ 1765-93-1 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
80% With NHC-Pd(II)-Im; sodium hydrogencarbonate; In water; at 50℃; for 12h;Inert atmosphere; General procedure: Under N2 atmosphere, NaHCO3 (2.4 mmol), benzoic anhydride 3a (1.5 mmol), phenylboronic acid 2a (0.75 mmol), and H2O were successively added into a Schlenk reaction tube. The mixture was stirred at room temperature for about 10 min. Then NHC-Pd(II)-Im complex 1 (1.0 mol percent) was added. The mixture was stirred at room temperature for 12 h and then was diluted with CH2Cl2, washed with saturated brine, dried over anhydrous Na2SO4. The dried organic phase was then filtered, concentrated under reduced pressure and purified by flash column chromatography on silica gel to give the pure product 4a.
  • 43
  • [ 104-87-0 ]
  • [ 530-46-1 ]
  • 44
  • [ 345-91-5 ]
  • [ 530-46-1 ]
  • 45
  • [ 530-46-1 ]
  • [ 1397678-26-0 ]
  • 46
  • [ 201230-82-2 ]
  • [ 624-31-7 ]
  • [ 1765-93-1 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
92% With potassium phosphate; nickel dichloride; Trimethylacetic acid; at 80℃; under 760.051 Torr; for 20h;Green chemistry; General procedure: Into a 25 ml reaction flask was successively added nickel chloride (0.01 mmol), R2 substituted aryl iodide (table 2) (0.5 mmol), R3 substituted arylboronic acid (0.75 mmol), potassium phosphate (1.0 mmol), pivalic acid (0.25 mmol) and polyethylene glycol 400 (2.0 g), and introduce one atmospheric pressure carbon monoxide. The reaction mixture at 80 °C react until starting material reaction complete and cool to room temperature, pressure reducing evaporate the solvent column chromatography separation to obtain the product. The experimental results are set out in table 2.
91% With palladium diacetate; sodium carbonate; In water; at 100℃; under 760.051 Torr; for 6h;Sealed tube; Autoclave; Green chemistry; General procedure: A 75 mL autoclave equipped with a Teflon liner and a magnetic stirrer bar was charged with Pd(OAc)2 (4.48 mg, 2.0 × 10?2 mmol), L (46.7 mg, 4.0 × 10?2 mmol) and H2O (6 mL) and the mixture was stirred at room temperatures for 0.5 h under N2. Then iodobenzene (113 muL, 1 mmol), phenylboronic acid (134 mg, 1.1 mmol), Na2CO3(106 mg, 1 mmol), and n-decane (0.1 mL, GC internal standard) were added. Once sealed, the autoclave was purged three times with CO, and pressurized to 1 atm of CO. The reaction mixture was stirred at 100 °C for 2 h. After reaction, the mixture was extracted with diethyl ether (3 × 5 mL). The combined organic layer was concentrated in vacuo and the product was purified by column chromatography. In the recycling experiment, the aqueous phase containing the catalyst was subjected to a second run by charging it with the same substrates as mentioned above, and the reaction performed under the same conditions.
  • 47
  • [ 5720-05-8 ]
  • [ 25569-77-1 ]
  • [ 530-46-1 ]
  • 48
  • [ 17151-47-2 ]
  • [ 874-60-2 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
89% With palladium diacetate; In chloroform; at 60℃; for 2h;Inert atmosphere; General procedure: After the reaction of arylboronic acid (1 mmol) with tributyltin methoxide (0.321 g, 1 mmol) at 100 C for 1 h under solvent-free conditions, chloroform (4 mL) was added to the reaction mixture at room temperature. Either Pd(OAc)2 (0.0022 g, 0.01 mmol) or PdCl2 (0.0017 g, 0.01 mmol) and tri(2-furyl)phosphine (0.0046 g,0.02 mmol) were added under an argon gas stream, followed by addition of aroyl chloride (1 mmol) at room temperature. The resulting mixture was heated in a heating block with stirring at 60 C for 2 h. The reaction mixture was filtered through a Celite pad, and the solvent was removed under reduced pressure. After addition of THF (5 mL) and 3 M NaOH (1 mL) to the residue, the mixture was stirred for 0.5 h at room temperature and then diluted with H2O (4 mL). The aqueous phase was extracted with EtOAc (35 mL) and organic layers were washed with brine (5 mL) dried over Na2SO4, filtered, and then concentrated in vacuo. The residue was purified by column chromatography on silica gel to give pure diaryl ketone.
  • 49
  • [ 5720-05-8 ]
  • [ 530-46-1 ]
  • 50
  • [ 1765-93-1 ]
  • [ 530-46-1 ]
  • 51
  • [ 403-43-0 ]
  • [ 31614-66-1 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
72% With palladium diacetate; In chloroform; at 60℃; for 2h;Inert atmosphere; General procedure: After the reaction of arylboronic acid (1 mmol) with tributyltin methoxide (0.321 g, 1 mmol) at 100 C for 1 h under solvent-free conditions, chloroform (4 mL) was added to the reaction mixture at room temperature. Either Pd(OAc)2 (0.0022 g, 0.01 mmol) or PdCl2 (0.0017 g, 0.01 mmol) and tri(2-furyl)phosphine (0.0046 g,0.02 mmol) were added under an argon gas stream, followed by addition of aroyl chloride (1 mmol) at room temperature. The resulting mixture was heated in a heating block with stirring at 60 C for 2 h. The reaction mixture was filtered through a Celite pad, and the solvent was removed under reduced pressure. After addition of THF (5 mL) and 3 M NaOH (1 mL) to the residue, the mixture was stirred for 0.5 h at room temperature and then diluted with H2O (4 mL). The aqueous phase was extracted with EtOAc (35 mL) and organic layers were washed with brine (5 mL) dried over Na2SO4, filtered, and then concentrated in vacuo. The residue was purified by column chromatography on silica gel to give pure diaryl ketone.
  • 52
  • [ 459-45-0 ]
  • [ 104-87-0 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
86% With di-tert-butyl peroxide; In 1,2-dichloro-ethane; at 80℃; for 1h; General procedure: A mixture of aromatic aldehyde 1 (1.0 mmol), aryl diazonium tetrafluoroborate 2 (1.0 mmol), and DTBP (2.0 mmol) in DCE (3 mL) was stirred at 80 °C for 0.5-1.0 h. After completion of the reaction (monitored by TLC), the mixture was extracted with ethyl acetate (3 × 5 mL). The combined organic phases were dried over anhyd. Na2SO4, filtered, and concentrated under reduced pressure. The resulting crude product was purified by silica gel column chromatography using a mixture of EtOAc/n-hexane (1:19) as eluent to afford an analytically pure sample of diaryl ketones 3. All products are known compounds and were characterized by the comparison of their spectral data with those reported in the literature.1-13
  • 53
  • N-(3,5-bis(trifluoromethyl)phenyl)-4-fluoro-Ntosylbenzamide [ No CAS ]
  • [ 66117-64-4 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
96% With (bis(tricyclohexyl)phosphine)palladium(II) dichloride; potassium carbonate; tricyclohexylphosphine; In 1,4-dioxane; at 110℃; for 6h;Inert atmosphere; Schlenk technique; General procedure: Under a N2 atmosphere, to a 10 mL dry flask were added amide (0.5 mmol), diarylborinic acid (0.375 mmol), Pd(PCy3)2Cl2 (1 mmolpercent), PCy3 (0.6 mmolpercent), K2CO3 (1 mmol), and dry dioxane (4 mL). The mixture was stirred at 110 °C for a given time or monitored by TLC until the starting material was completely consumed. The reaction mixture was diluted with CH2Cl2 (15 mL), followed by washing with H2O (2 x 10 mL). The organic layer was dried over Na2SO4, filtered, and evaporated under reduced pressure to give crude product,which was purified by column chromatography on silica gel to afford product.
  • 55
  • [ 530-46-1 ]
  • 4-(4-fluorobenzoyl)benzaldehyde [ No CAS ]
  • 56
  • [ 2251-76-5 ]
  • [ 99-04-7 ]
  • [ 530-46-1 ]
  • 57
  • C15H11FO3 [ No CAS ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
With quinoline; copper(I) oxide; 1,10-Phenanthroline; In 1-methyl-pyrrolidin-2-one; at 170℃; for 24h;Inert atmosphere; General procedure: A mixture of m-toluic acid (27.2 mg, 0.20 mmol), benzoylformicacid (90.1 mg, 0.60 mmol), Pd(TFA)2 (6.6 mg, 0.020 mmol), andAg2CO3 (165.5 mg, 0.60 mmol) in DME (2 mL) was heated at150?165 °C for 24?48 h. After cooling down to r.t., the reactionmixture was diluted by addition of EtOAc (10 mL) and then filteredthrough a pad of Celite. The filtrate was concentrated invacuo to afford 2-benzoylbenzoic acid derivatives. A mixture ofthe crude product, Cu2O (1.4 mg, 0.010 mmol), and 1,10-phenanthroline (3.6 mg, 0.020 mmol) in a solution of NMP (1.5mL) and quinoline (0.5 mL) was heated under an atmosphere ofN2 at 170 °C for 24 h. The reaction mixture was quenched byaddition of 0.2 M aq HCl (10 mL), diluted with EtOAc (10 mL),and then filtered through a pad of Celite. The filtrate waswashed with brine (10 mL), dried over Na2SO4, and concentratedin vacuo. The residue was purified by silica gel preparativeTLC to give phenyl(p-tolyl)methanone. 1H NMR (400 MHz,CDCl3): delta = 7.78 (d, J = 7.1 Hz, 2 H), 7.72 (d, J = 8.1 Hz, 2 H), 7.58(t, J = 7.4 Hz, 1 H), 7.48 (t, J = 7.5 Hz, 2 H), 7.28 (d, J = 7.9 Hz, 2H), 2.44 (s, 3 H). 13C NMR (100 MHz, CDCl3): delta = 196.50, 143.22,137.95, 134.87, 132.13, 130.29, 129.91, 128.95, 128.18, 21.64.HRMS (ESI-TOF): m/z calcd for C14H12NaO+: 219.0780 [M + Na]+;found: 219.0774.
  • 58
  • [ 456-22-4 ]
  • [ 66117-64-4 ]
  • [ 530-46-1 ]
  • 59
  • 1-(4-methylbenzoyl)piperidine-2,6-dione [ No CAS ]
  • [ 133472-27-2 ]
  • [ 530-46-1 ]
  • 61
  • [ 67-66-3 ]
  • [ 624-31-7 ]
  • potassim 4-fluorophenyltrifluoroborate [ No CAS ]
  • [ 530-46-1 ]
  • 62
  • [ 67-66-3 ]
  • [ 624-31-7 ]
  • [ 1765-93-1 ]
  • [ 530-46-1 ]
  • 63
  • [ 1194-02-1 ]
  • [ 539-44-6 ]
  • [ 530-46-1 ]
  • 64
  • [ 352-34-1 ]
  • 1-(4-methylbenzoyl)piperidine-2,6-dione [ No CAS ]
  • [ 530-46-1 ]
  • 66
  • [ 5720-05-8 ]
  • [ 403-43-0 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide; In toluene; at 100℃; for 2h;Schlenk technique; General procedure: An oven-dried Schlenk flask, equipped with a magnetic stir bar, septum and a condenser was charged with acyl chloride (1.0 mmol), arylboronic acid (1.0 mmol), NaOH (4 mmol) and 5.0 mL of toluene. The flask was immersed and stirred in an oil bath at 100 °C. Upon complete consumption of starting materials as determined by GC analysis, the water (10.0 mL) was added. The reaction mixture was extracted with diethyl ether (3 × 5.0 mL). The combined organic layer was collected, dried over anhydrous Na2SO4 and concentrated in vacuum to afford product which was purified by silica gel column chromatography (eluent: n-hexane/ethyl acetate = 9:1 or 8:2).
  • 67
  • [ 365-23-1 ]
  • [ 530-46-1 ]
  • 68
  • [ 530-46-1 ]
  • 2-benzyl-3-(4-fluorophenyl)-3-(p-tolyl)-1,2-oxaziridine [ No CAS ]
  • 69
  • [ 530-46-1 ]
  • dimethyl 2-benzyl-3-(4-fluorophenyl)-3-(p-tolyl)-4-isoxazoline-4,5-dicarboxylate [ No CAS ]
  • 70
  • [ 530-46-1 ]
  • [ 100-46-9 ]
  • C21H18FN [ No CAS ]
  • 71
  • [ 1493-13-6 ]
  • [ 530-46-1 ]
  • C14H12FO(1+)*CF3O3S(1-) [ No CAS ]
  • 72
  • [ 104-87-0 ]
  • [ 352-13-6 ]
  • [ 530-46-1 ]
  • 73
  • [ 456-22-4 ]
  • [ 5720-05-8 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
54% With di-tert-butyl dicarbonate; potassium carbonate; magnesium chloride; nickel dichloride; zinc; In tetrahydrofuran; at 20℃; for 20h; Weigh 1mmol of p-fluorobenzoic acid and 0.5mmol of p-methylbenzeneboronic acid in the reaction flask, With tetrahydrofuran as solvent, 6.5 mg of nickel chloride (0.05 mmol) 98 mg zinc powder (1.5 mmol), 8 mg of bipyridine (0.05 mmol), 138 mg of potassium carbonate (1.0 mmol), 143 mg of magnesium chloride (1.5 mmol), 109 mg of di-tert-butyl dicarbonate (0.5 mmol), The reaction was stirred at room temperature for 20h, to give the desired product isolated 58mg, yield 54percent
  • 74
  • [ 352-34-1 ]
  • [ 201230-82-2 ]
  • [ 108-88-3 ]
  • [ 68295-42-1 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
With bis(eta3-allyl-mu-chloropalladium(II)); silver trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 80℃; 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 20percent) to afford the pure ketone product.
  • 75
  • [ 66117-64-4 ]
  • 4-fluoro-N-methyl-N-tosylbenzamide [ No CAS ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
93% With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate; In tetrahydrofuran; at 65℃; for 12h;Inert atmosphere; Schlenk technique; General procedure: Under a N2 atmosphere, to a 10 mL dry flask were added amide (0.5 mmol), diarylborinic acid (1.0 mmol), (IPr)PdCl2(3-chloropydine) (1 molpercent), K2CO3 (1.5mmol), and THF (4 mL). The mixture was stirred at 65°C for a given time or monitored by TLC until the starting material was completely consumed. The reaction mixture was diluted with CH2Cl2 (15 mL), followed by washing with H2O (2×10 mL).The organic layer was dried over Na2SO4, filtered, and evaporated under reduced pressure to give crude product, which was purified by column chromatography on silica gel to afford product.
  • 76
  • [ 352-34-1 ]
  • [ 5720-05-8 ]
  • [ 13939-06-5 ]
  • [ 530-46-1 ]
  • 77
  • [ 36228-65-6 ]
  • [ 1765-93-1 ]
  • [ 530-46-1 ]
  • 78
  • [ 99-94-5 ]
  • [ 530-46-1 ]
  • 79
  • 1-(4-fluorobenzoyl)piperidine-2,6-dione [ No CAS ]
  • [ 18412-57-2 ]
  • [ 530-46-1 ]
YieldReaction ConditionsOperation in experiment
93% With lithium acetate; palladium diacetate; triethylamine tris(hydrogen fluoride); tricyclohexylphosphine In 1,4-dioxane; water at 90℃; for 6h;
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 530-46-1 ]

Fluorinated Building Blocks

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 455-67-4

[ 455-67-4 ]

1-(3-Fluorophenyl)propan-1-one

Similarity: 0.95

Chemical Structure| 582-83-2

[ 582-83-2 ]

1-(4-Fluorophenyl)butan-1-one

Similarity: 0.95

Chemical Structure| 403-42-9

[ 403-42-9 ]

1-(4-Fluorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 342-25-6

[ 342-25-6 ]

(2-Fluorophenyl)(4-fluorophenyl)methanone

Similarity: 0.93

Aryls

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 455-67-4

[ 455-67-4 ]

1-(3-Fluorophenyl)propan-1-one

Similarity: 0.95

Chemical Structure| 582-83-2

[ 582-83-2 ]

1-(4-Fluorophenyl)butan-1-one

Similarity: 0.95

Chemical Structure| 403-42-9

[ 403-42-9 ]

1-(4-Fluorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 342-25-6

[ 342-25-6 ]

(2-Fluorophenyl)(4-fluorophenyl)methanone

Similarity: 0.93

Ketones

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 455-67-4

[ 455-67-4 ]

1-(3-Fluorophenyl)propan-1-one

Similarity: 0.95

Chemical Structure| 582-83-2

[ 582-83-2 ]

1-(4-Fluorophenyl)butan-1-one

Similarity: 0.95

Chemical Structure| 403-42-9

[ 403-42-9 ]

1-(4-Fluorophenyl)ethanone

Similarity: 0.95

Chemical Structure| 342-25-6

[ 342-25-6 ]

(2-Fluorophenyl)(4-fluorophenyl)methanone

Similarity: 0.93