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[ CAS No. 3016-97-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3016-97-5
Chemical Structure| 3016-97-5
Chemical Structure| 3016-97-5
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Quality Control of [ 3016-97-5 ]

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Product Citations

Product Details of [ 3016-97-5 ]

CAS No. :3016-97-5 MDL No. :MFCD00014087
Formula : C20H14O2 Boiling Point : -
Linear Structure Formula :C6H5COC6H4COC6H5 InChI Key :NPENBPVOAXERED-UHFFFAOYSA-N
M.W : 286.32 Pubchem ID :76395
Synonyms :

Calculated chemistry of [ 3016-97-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.19
TPSA : 34.14 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) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.52
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 4.91
Consensus Log Po/w : 3.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.8
Solubility : 0.00449 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble
Log S (Ali) : -4.96
Solubility : 0.00315 mg/ml ; 0.000011 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.32
Solubility : 0.0000136 mg/ml ; 0.0000000475 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 3016-97-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3016-97-5 ]

* 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 [ 3016-97-5 ]

[ 3016-97-5 ] Synthesis Path-Downstream   1~108

  • 2
  • [ 3016-97-5 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 57155-57-4 ]
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  • [ 3016-97-5 ]
  • [ 15442-88-3 ]
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  • [ 3016-97-5 ]
  • [ 52206-86-7 ]
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  • [ 3016-97-5 ]
  • 4-(α-hydroxyimino-benzyl)-benzophenone [ No CAS ]
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  • [ 52497-37-7 ]
  • [ 3016-97-5 ]
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  • [ 7375-38-4 ]
  • [ 3016-97-5 ]
  • [ 51009-78-0 ]
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  • [ 100-47-0 ]
  • <i>p</i>-phenylene dimagnesium (2+); diiodide [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 3016-97-5 ]
  • [ 3923-52-2 ]
  • [ 15880-45-2 ]
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  • [ 60-29-7 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 100-20-9 ]
  • [ 71-43-2 ]
  • [ 3016-97-5 ]
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  • [ 100-20-9 ]
  • [ 71-43-2 ]
  • [ 3016-97-5 ]
YieldReaction ConditionsOperation in experiment
32% With aluminum (III) chloride; In dichloromethane; at 20℃; for 12h;Inert atmosphere; Aluminum trichloride (1.37 g, 10.33 mmol) was added to a solution of terephthaloyl dichloride (1.0 g, 4.42 mmol) in anhydrous dichloromethane and excess benzene. After stirring for 12 h at room temperature under an inert atmosphere of nitrogen gas, the reaction mixture treated with 10% HCI (50 mL) and the products were extracted with ethyl acetate (3 * 20 mL). The combined organic phases were washed with brine and dried over sodium sulfate. After the organic layer was concentrated under reduced pressure, purification using flash chromatography (silica gel, hexanes: ethyl acetate, 80:20) afforded 1 ,4-dibenzoyl benzene 1 (0.405 g, 1.41 mmol) in a 32% yield.
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  • [ 25411-73-8 ]
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  • [ 5695-13-6 ]
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  • [ 17435-08-4 ]
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  • [ 201230-82-2 ]
  • [ 624-38-4 ]
  • [ 934-56-5 ]
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  • [ 542-92-7 ]
  • [ 138062-34-7 ]
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  • [ 90-90-4 ]
  • [ 98-88-4 ]
  • [ 3016-97-5 ]
  • bis(p-benzoylphenyl)phenylmethane [ No CAS ]
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  • [ 6136-66-9 ]
  • [ 98-88-4 ]
  • [ 3016-97-5 ]
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  • [ 100-21-0 ]
  • [ 71-43-2 ]
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  • [ 31020-20-9 ]
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  • [ 3016-97-5 ]
  • [ 31024-90-5 ]
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  • [ 31024-89-2 ]
  • 35
  • [ 3016-97-5 ]
  • [ 74-88-4 ]
  • 1,4-Bis(α-methoxybemzyl)benzol [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 74-88-4 ]
  • 1,4-Bis-((R)-methoxy-phenyl-methyl)-benzene [ No CAS ]
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  • [ 768-32-1 ]
  • [ 100-20-9 ]
  • [ 3016-97-5 ]
  • 38
  • [ 201230-82-2 ]
  • [ 4612-26-4 ]
  • diphenyliodonium tetrafluoroborate [ No CAS ]
  • [ 3016-97-5 ]
  • 39
  • [ 7446-70-0 ]
  • [ 100-20-9 ]
  • [ 71-43-2 ]
  • [ 3016-97-5 ]
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  • [ 7446-70-0 ]
  • [ 100-20-9 ]
  • [ 71-43-2 ]
  • [ 3016-97-5 ]
  • [ 611-95-0 ]
YieldReaction ConditionsOperation in experiment
87% With potassium fluoride; potassium phosphate; copper; Trimethylacetic acid; at 100℃; under 760.051 Torr; for 24h; 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 the introduction of an atmospheric carbon 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.
EXAMPLE 3 A reaction flask was purged with nitrogen and charged with 58.5 grams of aluminum trichloride and 160 milliliters of benzene. A mixture of 40.6 grams of terephthaloyl chloride in 280 milliliters of benzene was added to the reaction flask from a dropping funnel over a period of 50 minutes. The temperature of the reaction mixture was maintained at about 44-47 C. for a period of about 40 minutes and raised to 68 C. for about one and one-half hours. The reaction vessel and contents were cooled with ice water bath and ice water mixed with the reaction mixture. Methylene chloride was added and the aqueous and organic layers separated. The organic layer was washed three times with aqueous sodium bicarbonate and washed twice with water. The organic layer was dried over anhydrous sodium sulfate. The particulate sodium sulfate separated and the organic solvents removed by evaporation. The resultant crude product remaining after the evaporation was recrystallized from absolute alcohol containing about 0.5 percent benzene. Thirty grams of 1,4-dibenzoylbenzene were obtained which had a melting range of 155-160 C.
Step 1: 1,4-Dibenzoylbenzene is prepared essentially as described by Noelting and Kohn, Ber. 19, 147 (1886). Terephthaloyl dichloride (20.3 g, 0.1 mole) is dissolved in benzene (350 ml) and anhydrous aluminum chloride (30 g, 0.22 mole) is added. The mixture is heated at 70 for 7 hours, cooled to 20 and maintained at this temperature for 18 hours with continual stirring. The reaction mixture is then added to 1 l crushed ice and 20 ml 37% hydrochloric acid. The benzene solution is washed three times with water and twice with sodium bicarbonate solution. The excess benzene is removed by distillation. The resulting crystalline material is recrystallized from dimethylformamide, yield 22 g (76% of theory) white crystals mp 158-9.
  • 43
  • 4-benzoyl-triphenylcarbinol [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 100-47-0 ]
  • magnesium compound of 1.4-diiodo-benzene [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 64-17-5 ]
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  • sodium amalgam [ No CAS ]
  • [ 31024-89-2 ]
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  • [ 31024-89-2 ]
  • CrO3 [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 58280-04-9 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
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  • [ 51009-78-0 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
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  • [ 52497-37-7 ]
  • lime/chalk/ [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 793-23-7 ]
  • chromic acid mixture [ No CAS ]
  • [ 3016-97-5 ]
  • [ 611-95-0 ]
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  • [ 793-23-7 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
  • [ 3016-97-5 ]
  • [ 611-95-0 ]
  • 52
  • [ 104488-41-7 ]
  • [ 64-19-7 ]
  • chromium (VI)-oxide [ No CAS ]
  • [ 3016-97-5 ]
  • 53
  • [ 123-91-1 ]
  • [ 860602-43-3 ]
  • potassium-sodium-alloy [ No CAS ]
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  • 54
  • [ 76241-30-0 ]
  • [ 119-61-9 ]
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  • [ 7375-38-4 ]
  • [ 632-51-9 ]
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  • [ 793-23-7 ]
  • [ 58280-04-9 ]
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  • [ 120-61-6 ]
  • [ 71-43-2 ]
  • [ 3016-97-5 ]
  • [ 6158-54-9 ]
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  • [ 540-63-6 ]
  • [ 130870-28-9 ]
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  • [ 100-21-0 ]
  • [ 98-80-6 ]
  • [ 3016-97-5 ]
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  • [ 3016-97-5 ]
  • [ 106-50-3 ]
  • C52H36N4 [ No CAS ]
  • C78H54N6 [ No CAS ]
  • C78H54N6 [ No CAS ]
  • TIMEOUT: 5s [ No CAS ]
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  • [ 643001-27-8 ]
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  • [ 74-86-2 ]
  • [ 15880-27-0 ]
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  • [ 201230-82-2 ]
  • [ 624-38-4 ]
  • [ 3958-47-2 ]
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  • [ 34636-09-4 ]
  • C26H22O2 [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 34636-09-4 ]
  • C46H52N2 [ No CAS ]
  • 68
  • [ 3016-97-5 ]
  • [ 87-62-7 ]
  • C32H24N2(CH2)4 [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 106-50-3 ]
  • C104H74N8O [ No CAS ]
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  • [ 1066-26-8 ]
  • [ 15880-27-0 ]
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  • [ 1066-54-2 ]
  • [ 15880-27-0 ]
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  • [ 101-77-9 ]
  • C66H48N4 [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 54827-17-7 ]
  • poly(ketanil), Mn = 6.79 kDa, Mw = 12.90 kDa, PDI = 1.9; monomer(s): p-dibenzoylbenzene; 3,5,3',5'-tetramethylbenzidine [ No CAS ]
  • 76
  • [ 3016-97-5 ]
  • [ 101-81-5 ]
  • C46H34H4O2 [ No CAS ]
  • 78
  • [ 3016-97-5 ]
  • 1-[4-(1,2,2-triphenylvinyl)phenyl]-1,2,2-triphenylethene [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 872715-74-7 ]
  • 80
  • [ 3016-97-5 ]
  • [ 872715-70-3 ]
  • 82
  • [ 3016-97-5 ]
  • 1,4-bis[2-phenyl-2H-naphtho[1,2-b]pyran-2-yl]benzene [ No CAS ]
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  • [ 872715-84-9 ]
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  • [ 872715-80-5 ]
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  • [ 874365-06-7 ]
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  • [ 874365-11-4 ]
  • 87
  • [ 101-81-5 ]
  • [ 3016-97-5 ]
  • 88
  • [ 98-88-4 ]
  • tetrabutyl ammonium [Zn(2-thione-1,3-dithiole-4,5-dithiolate)2] [ No CAS ]
  • [ 3016-97-5 ]
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  • [ 305367-62-8 ]
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  • [ 353513-95-8 ]
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  • [ 353514-01-9 ]
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  • [ 34974-15-7 ]
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  • [ 138062-42-7 ]
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  • [ 138062-33-6 ]
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  • [ 138062-36-9 ]
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  • [ 3016-97-5 ]
  • [ 138062-35-8 ]
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  • [ 3016-97-5 ]
  • C78H90N4O4 [ No CAS ]
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  • [ 3016-97-5 ]
  • [ 95560-57-9 ]
  • 102
  • [ 3016-97-5 ]
  • 4-(α-Acetoxy-benzyl)-benzhydrol [ No CAS ]
  • 103
  • [ 3016-97-5 ]
  • 1,4-bis-(1-phenyl-2-phosphono-vinyl)-benzene [ No CAS ]
  • 104
  • [ 3016-97-5 ]
  • 1,4-bis-(α-benzoyloxy-benzyl)-benzene [ No CAS ]
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldehydes May Made by Terminal Alkynes Though Hydroboration-oxidation • Aldol Addition • Aldol Condensation • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Aldehydes or Ketones • Alkylation of Enolate Ions • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bucherer-Bergs Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Clemmensen Reduction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugated Enone Takes Part in 1,4-Additions • Conversion of Amino with Nitro • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Deoxygenation of the Carbonyl Group • Deprotonation of a Carbonyl Compound at the α -Carbon • Deprotonation of Methylbenzene • Diorganocuprates Convert Acyl Chlorides into Ketones • Directing Electron-Donating Effects of Alkyl • Dithioacetal Formation • Electrophilic Chloromethylation of Polystyrene • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Enolate Ions Are Protonated to Form ketones • Exclusive 1,4-Addition of a Lithium Organocuprate • Fischer Indole Synthesis • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Furan Hydrolyzes to Dicarbonyl Compounds • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hantzsch Pyridine Synthesis • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Henry Nitroaldol Reaction • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Horner-Wadsworth-Emmons Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Lawesson's Reagent • Leuckart-Wallach Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Mannich Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mercury Ions Catalyze Alkynes to Ketones • Michael Addition • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Phenylhydrazone and Phenylosazone Formation • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Pyrroles, Furans, and Thiophenes are Prepared from γ-Dicarbonyl Compounds • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reformatsky Reaction • Reverse Sulfonation——Hydrolysis • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Strecker Synthesis • Sulfonation of Benzene • Tebbe Olefination • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Reaction of Alkynyl Anions with Carbonyl Derivatives • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
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