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CAS No. : | 1889-67-4 | MDL No. : | MFCD00053713 |
Formula : | C18H22 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HGTUJZTUQFXBIH-UHFFFAOYSA-N |
M.W : | 238.37 | Pubchem ID : | 74681 |
Synonyms : |
|
Chemical Name : | (2,3-Dimethylbutane-2,3-diyl)dibenzene |
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 79.7 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.57 cm/s |
Log Po/w (iLOGP) : | 3.12 |
Log Po/w (XLOGP3) : | 5.89 |
Log Po/w (WLOGP) : | 4.94 |
Log Po/w (MLOGP) : | 6.31 |
Log Po/w (SILICOS-IT) : | 5.07 |
Consensus Log Po/w : | 5.07 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.32 |
Solubility : | 0.00113 mg/ml ; 0.00000474 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.66 |
Solubility : | 0.000518 mg/ml ; 0.00000217 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.57 |
Solubility : | 0.0000646 mg/ml ; 0.000000271 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.46 |
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 |
---|---|---|
85% | With di-tert-butyl peroxide; sodium acetate at 120℃; for 10h; Schlenk technique; Green chemistry; | |
85% | With di-tert-butyl peroxide; sodium acetate at 120℃; for 10h; | 5 Preparation Example 5 Isopropylbenzene (10 mmol, excess), a catalyst (PdPt PNSs/RGO, 4 mg), DTBP (5 mmo 1, 5 equiv) and NaOAC (1 mmol, lequiv) were added to a 10 mL reaction tube, and reacted at 120 ° C for 1 Oh. After completion of the reaction, filtration, concentration and separation by column chromatography gave 2,3-dimethyl-2,3-diphenylbutane in a yield of 85%. |
84% | With 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide; [4,4'-bis(1,1-dimethylethyl)-2,2'-bipyridine-N1,N1]bis-{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C}iridium(III) hexafluorophosphate In ethyl acetate at 20℃; for 24h; Inert atmosphere; Schlenk technique; Irradiation; | 3. Dehydrogenative Coupling of 1: A Typical Procedure To an oven-dried 5 mL Schlenk tube were added cumene 1 (24.3 mg, 0.20 mmol),(Ir[dF(CF3)ppy]2dtbbpy)PF6 (4.5 mg, 0.004 mmol), NiBr2(dtbbpy) (2.0 mg, 0.004 mmol), andethyl acetate (5.0 mL) under a nitrogen atmosphere. The tube was capped with rubber septa,and the solution was stirred and irradiated with blue LEDs at room temperature for 24 hours.Then, the resulting mixture was filtrated through a short column of silica gel and washed withethyl acetate. The filtrate was concentrated under reduced pressure. The residue was purifiedby PTLC (eluent: hexane:dichloromethane = 5:1) to give (2,3-dimethylbutane-2,3-diyl)dibenzene 2 (20.2 mg, 0.085 mmol, 84 %) as white solids. |
54.5% | With trans-di-O-tert-butyl hyponitrite at 80℃; for 0.5h; | |
44% | With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide In ethyl acetate at 20℃; for 20h; Schlenk technique; Inert atmosphere; Glovebox; Irradiation; | |
22% | ||
20% | With di-tert-butyl peroxide Heating; | |
With air; aluminium at 148℃; | ||
With benzophenone for 97h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With magnesium In diethyl ether | |
25% | With sodium hydroxide; dimanganese decacarbonyl; N-benzyl-N,N,N-triethylammonium chloride In dichloromethane; water for 4h; Irradiation; | |
With diethyl ether; magnesium |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 243℃; Pyrolysis; | ||
at 255℃; Pyrolysis; | ||
at 247℃; Pyrolysis; |
With hydrogen at 220 - 260℃; | 1 Example; Example 1 A solution containing 1 % by weight of 2,3-dimethyl-2,3-diphenylbutane was passed through a reactor filled with 16 cc of a copper-chromium catalyst (3 mmφ pellet) at a rate of 1 g/minute at a temperature of 220 to 260°C under a pressure of 1 MPaG together with 300 cc/minute of hydrogen. Results were shown in Table 1. [Table 1] Reaction temperature2,3-Dimethyl-2,3 -diphenylbutane conversion *1Cumene selectivity *2220°C84 %100 %240°C97 %100 %260°C100 %100 %*1: 2,3-Dimethyl-2,3-diphenylbutane conversion = converted 2,3-dimethyl-2,3-diphenylbutane (mol)/ / fed 2,3-dimethyl-2,3-diphenylbutane (mol) x 100*2: Cumene selectivity = 0. 5 X produced cumene (mol) / converted 2,3-dimethyl-2,3-diphenylbutane (mol) X 100 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With lithium aluminium tetrahydride; titanium(III) chloride In tetrahydrofuran Heating; | |
With hydrogen bromide; zinc Reagens 4: Essigsaeure; | ||
With hydrogenchloride; zinc Reagens 4: Essigsaeure; |
With hydrogen iodide; acetic acid | ||
With zinc | ||
Multi-step reaction with 2 steps 1: 83 percent / ZnI2 / 1,2-dichloro-ethane / 1 h / Ambient temperature 2: 1.) LDMAN / 1.) THF, -78 deg C, 10 min, 2.) THF, 0 deg C, 1.5 h | ||
Multi-step reaction with 3 steps 1: aq. H2SO4; tetrahydrofuran / 0.5 h 2: 6.5 g / m-chloroperoxybenzoic acid / CH2Cl2 / 48 h / Ambient temperature 3: 1.) n-BuLi / 1.) THF, -78 deg C; 2.) THF, reflux, 8 h | ||
Multi-step reaction with 2 steps 1: 92 percent / HBr, MgSO4 / petroleum ether / 0.5 h 2: 47 percent / Mg / diethyl ether | ||
Multi-step reaction with 2 steps 1: hydrogen bromide 2: diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 100 % Spectr. 2: 40 % Spectr. 3: 44 % Spectr. | In tetrahydrofuran; methanol at 22℃; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 12% 2: 54% | With terephthalonitrile In acetonitrile for 6h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 40 % Spectr. 2: 44 % Spectr. 3: 100 % Spectr. | With terephthalonitrile In tetrahydrofuran at 22℃; Irradiation; also under oxygen; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 85% 2: 3% 3: 22% 4: 2% | In various solvent(s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With air In acetone for 24h; Ambient temperature; Irradiation; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 71% 2: 12% | With sodium tetrahydroborate; tetramethyl ammoniumhydroxide; oxygen In methanol for 1h; various catalysts; | |
1: 12% 2: 71% | With sodium tetrahydroborate; tetramethyl ammoniumhydroxide; oxygen In methanol for 1h; | |
1: 41% 2: 46% | With sodium tetrahydroborate; tetramethyl ammoniumhydroxide; oxygen In methanol for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 5% 2: 63% | With di-tert-butyl diperoxyoxalate; 2-(t-butylthio)acrylonitrile at 130℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With chlorotris(triphenylphosphine)cobalt(I) In benzene for 2h; Ambient temperature; | |
30% | Wurtz procedure; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 50% 2: 87% | In methanol; acetonitrile for 4h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 54% 2: 12% | With terephthalonitrile In methanol; acetonitrile for 6h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With para-thiocresol In octane at 247℃; var. temp., further reagent: tetralin; ΔG(excit.), ΔS(excit.), ΔH(excit.); | ||
Heating; ΔG(excit.), ΔH(excit.), ΔS(excit.), enthalpy of tension; | ||
In dichloromethane Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With naphthalene-1,4-dicarbonitrile; oxygen for 63h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium cerium(IV) nitrate In acetonitrile at 30℃; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With Nitrogen dioxide at -78℃; for 2h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 29 % Spectr. 2: 30 % Spectr. 3: 31 % Spectr. 4: 9 % Spectr. | With sodium thiomethoxide In N,N,N,N,N,N-hexamethylphosphoric triamide at 90℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 15% 2: 21% 3: 8% 4: 3.4% | In benzene at 20 - 25℃; Irradiation; | |
1: 3.4% 2: 15% 3: 8% 4: 21% | In benzene Irradiation; Title compound not separated from byproducts; | |
1: 21% 2: 3.4% 3: 8% 4: 15% | In benzene at 20 - 25℃; Irradiation; other solvents; |
1: 18% 2: 6.1% 3: 18% 4: 7.1% | In dichloromethane Irradiation; further solvents; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 17% 2: 2.8% 3: 1.3% 4: 30% | With sodium dodecyl-sulfate In water Irradiation; Title compound not separated from byproducts; | |
1: 30% 2: 17% 3: 2.8% 4: 1.3% | With sodium dodecyl-sulfate In water Irradiation; further detergents; | |
1: 30% 2: 30% 3: 2% 4: 1% | With cetyltrimethylammonium chloride In water at 20 - 25℃; Irradiation; cage effect; |
1: 22% 2: 2.2% 3: 0.8% 4: 23% | With cetyltrimethylammonium chloride In water Irradiation; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 48% 2: 23% 3: 44% | at 152℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 100 % Spectr. 2: 44 % Spectr. 3: 40 % Spectr. | With terephthalonitrile In tetrahydrofuran; methanol at 22℃; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 38% 2: 44% | With n-butyllithium In tetrahydrofuran; hexane at -78℃; reverse order of addition of reagents; | |
With n-butyllithium 1.) THF, hexane, -78 gradC, 0.3 h; Yield given. Multistep reaction. Yields of byproduct given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 41% 2: 41% 3: 1.4% 4: 0.7% | With cetyltrimethylammonium chloride In water at 20 - 25℃; Irradiation; isotope effect, cage effect; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With sodium hydroxide; Aliquat 336 for 72h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium 1.) THF, -78 deg C; 2.) THF, reflux, 8 h; Yield given. Multistep reaction; | ||
With n-butyllithium 1.) THF, -78 deg C; 2.) THF, reflux, 8 h; Multistep reaction. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium; nickel 1.) THF, -78 deg C; 2.) THF, reflux, 8 h; 3.) ethanol, reflux; Yield given. Multistep reaction. Yields of byproduct given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With <<(n-PrO)3WCl2>2> In tetrahydrofuran -78 deg C -> RT, 1 h, then reflux, 3 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 42% 2: 17% | With europium(III) chloride for 5h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 85% 2: 7% | With titanium(III) citrate; Tris buffer; tetra(n-butyl)ammonium hydroxide In ethanol | |
1: 79% 2: 11% | With methanol for 2h; UV-irradiation; | |
1: 63% 2: 11% | With C51H71CoN4O14(1+)*ClO4(1-); trifluoroacetic acid In acetonitrile at 20℃; Electrolysis; Inert atmosphere; | 4.3 General bulk electrolysis General procedure: The controlled-potential electrolysis of the alkene was carried out in a divided cell equipped with a carbon felt cathode and a zinc plate anode (1×3cm2) at-0.7V vs. Ag/AgCl in the presence of 1at room temperature in 0.1M n-Bu4NClO4 containing acetonitrile. The applied potential between the working and reference electrodes during the electrolysis was maintained constant using a Hokuto Denko HA BF-501A potentiostat, and the electrical quantity was also recorded by it. The concentrations of the catalyst and substrate were 5.0×10-4M and 5.0×10-2M, respectively. After the electrolysis, the electrolyte solution was passed through silica gel with the CHCl3 eluent, then analyzed by GC-MS. Authentic samples of the products from the catalytic reactions (Tables1 and 2) except for those listed below were purchased from Aldrich or Tokyo Kasei Kogyo (TCI). The 2,3-diphenylhexanes (racemic and meso) (DH) were synthesized by reported methods [30], and the mixture of the racemic and meso compound was separated by preparative TLC using hexane as the eluent. 1,1-Diphenylethane, butyl propionate (4a), and octyl propionate (4c) were synthesized by hydrogenation of 1,1-diphenylethylene, butyl acrylate (3a), and octyl acrylate (3c) using Pd/C under 1atm H2, respectively. Ethyl 2-phenylacrylate was synthesized by the acid-catalyzed esterification of 2-phenylacrylic acid in ethanol. |
With hydrogen In propan-2-one at -78℃; for 0.5h; | ||
1: 45 %Chromat. 2: 40 %Chromat. | With [Cu(bathocuproine)(Xantphos)]PF6; [Co(trifluoromethanesulfonate)(1,4-di(picolyl)-7-(p-toluenesulfonyl)-1,4,7-triazacyclononane)](trifluoromethanesulfonate); water monomer; triethylamine In acetonitrile at 15℃; for 5h; Inert atmosphere; Irradiation; | |
1: 91 %Chromat. 2: 9 %Chromat. | With [Cu(bathocuproine)(Xantphos)]PF6; [Co(trifluoromethanesulfonate)(1,4-di(picolyl)-7-(p-toluenesulfonyl)-1,4,7-triazacyclononane)](trifluoromethanesulfonate); water monomer; N-ethyl-N,N-diisopropylamine In acetonitrile at -3℃; for 24h; Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 8% 2: 92% | With sodium tetrahydroborate; (5,10,15,20-tetramesitylporphyrinato)manganese(III) chloride; oxygen In ethanol; benzene for 0.583333h; Ambient temperature; | |
1: 40% 2: 41% | With sodium tetrahydroborate; oxygen In methanol; benzene Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 6% 2: 37% 3: 14% | With sodium tetrahydroborate; (5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride; oxygen In ethanol; benzene for 4h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 53% 2: 4% 3: 34% | With sodium tetrahydroborate; (5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride; oxygen In ethanol; benzene for 1h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 9 % Chromat. 2: 91 % Chromat. | With benzaldehyde; naphthalen-1-yl-lithium In tetrahydrofuran at -78℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxygen; Nitrogen dioxide In dichloromethane at 0℃; for 1h; Yield given. Further byproducts given. Yields of byproduct given; | ||
With nitronium tetrafluoborate In sulfolane; dichloromethane at -20℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 38% 2: 22% | With sodium naphthalenide In tetrahydrofuran at 25℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 23.9% 2: 76.1% | With sodium naphthalenide In tetrahydrofuran at 25℃; | |
1: 61% 2: 32% | With dipotassium hydrogenphosphate; benzaldehyde; silver nitrate; zinc In water at 30℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 8.8% 2: 91.2% | With sodium naphthalenide In tetrahydrofuran at 25℃; | |
1: 85 % Chromat. 2: 2 % Chromat. | With potassium hydroxide In ethanol at 20℃; Electrolysis; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With vanadium(II)bis-N,N,N’,N’-tetramethylethylenediamine-dichloride; oxygen 1) THF, 20 deg C, 1 h; 2) THF, reflux, 15 h; Yield given. Multistep reaction; | ||
With vanadium(II)bis-N,N,N’,N’-tetramethylethylenediamine-dichloride; oxygen 1.) THF, 20 deg C, 2.) THF, 20 deg C, 3.) reflux, 15 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With bromine; iron In chloroform for 15h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With NaY Photolysis; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 97 % Chromat. 2: 2 % Chromat. | With potassium hydroxide In ethanol at 20℃; Electrolysis; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With LiY zeolite In hexane at 20℃; UV-irradiation; | ||
In hexane for 0.25h; Irradiation; Further byproducts given. Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In tetrahydrofuran -78 deg C to 66 deg C in 1 h; 66 deg C, 3 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In tetrahydrofuran -78 deg C to 66 deg C in 1 h; 66 deg C, 3 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | In tetrahydrofuran -78 deg C to 66 deg C in 1 h; 66 deg C, 3 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 13% 2: 53% | With europium(III) chloride In methanol for 3h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | Stage #1: dimethyl zinc(II) With vanadiumtetrachloride In tetrahydrofuran; hexane at 0℃; for 0.5h; Stage #2: acetophenone In tetrahydrofuran; hexane for 12h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cation exchanged Y zeolite Irradiation; | ||
In hexane Irradiation; | ||
Irradiation; |
With sodium dodecyl-sulfate In water Photolysis; | ||
With sodium dodecyl-sulfate In water Photolysis; | ||
With cetyltrimethylammonim bromide In water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In various solvent(s) at 23.84℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In carbon dioxide at 50℃; UV-irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 54 % Chromat. 2: 29 % Chromat. 3: 13 % Chromat. | With copper(l) iodide; chloro-trimethyl-silane; iodine In acetonitrile at 82℃; for 1h; | |
1: 54 % Chromat. 2: 13 % Chromat. 3: 29 % Chromat. | With lanthanum; chloro-trimethyl-silane; iodine In acetonitrile at 82℃; for 1h; | |
1: 36 % Chromat. 2: 6 % Chromat. 3: 29 % Chromat. | With lanthanum; chloro-trimethyl-silane; iodine In acetonitrile at 82℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14 % Chromat. | With N-methyl-2,4-dinitro-N-nitroaniline at 140℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Thermolysis; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol at 20℃; for 6h; Irradiation; Further byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With air; cyclohexene for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 90 percent / aq. NaOH; NaOCl / 20 °C 2: Thermolysis |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 95 percent / diethyl ether; hexane / 1.5 h / 20 °C 2: 90 percent / aq. NaOH; NaOCl / 20 °C 3: Thermolysis | ||
Multi-step reaction with 2 steps 1: 47 percent / MgSO4, KMnO4 / acetone; H2O / 46 h / 25 - 30 °C 2: 9 percent / hexamethylphosphoric acid triamide / 45 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 59 percent / Br2, iron powder / CHCl3 / 15 h / Heating 2: NO2, O3, O2 / CH2Cl2 / 0.08 h / -20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 59 percent / Br2, iron powder / CHCl3 / 15 h / Heating 2: NO2, O3, O2 / CH2Cl2 / 0.08 h / -20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 83 percent / ZnI2 / 1,2-dichloro-ethane / 1 h / Ambient temperature 2: 1.) LDMAN / 1.) THF, -78 deg C, 10 min, 2.) THF, 0 deg C, 1.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 87 percent / NaH / tetrahydrofuran / 0.25 h / Ambient temperature 2: NaH / tetrahydrofuran / 0.25 h / Ambient temperature 3: benzene / 72 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: NaH / tetrahydrofuran / 0.25 h / Ambient temperature 2: benzene / 72 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 61 percent / 1.) Mg / diethyl ether / 3 h / Heating 2: 92 percent / TiCl3, LiAlH4 / tetrahydrofuran / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 6.5 g / m-chloroperoxybenzoic acid / CH2Cl2 / 48 h / Ambient temperature 2: 1.) n-BuLi / 1.) THF, -78 deg C; 2.) THF, reflux, 8 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: aq. NaOH / H2O 2: 47 percent / MgSO4, KMnO4 / acetone; H2O / 46 h / 25 - 30 °C 3: 9 percent / hexamethylphosphoric acid triamide / 45 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With nitrous oxide; sodium tetrahydroborate; meso-tetraphenylporphyrin iron(III) chloride; tetramethyl ammoniumhydroxide In methanol; toluene for 14h; | |
Multi-step reaction with 4 steps 2: aq. NaOH / H2O 3: 47 percent / MgSO4, KMnO4 / acetone; H2O / 46 h / 25 - 30 °C 4: 9 percent / hexamethylphosphoric acid triamide / 45 h / Irradiation |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen at 220℃; Gas phase; | I.IB Illustrative Embodiments 1. Illustrative Embodiment I: I (A) Preparation OF HYDROCRACKING Catalyst Pd-Mordenite Catalyst A mixture of 1500 grams of sodium mordenite, (having the following properties: a surface area of 430 square meters per gram; an average crystallite size of around 1 micron; a cyclohexane adsorption uptake of 7.6 cc/g; and a molar silica to alumina ratio of 11. 1), 9000 grams of ammonium nitrate and 15 liters of 1.5 M nitric acid was heated to 50 °C. and stirred for five hours. The solid material was filtered off and washed with 25 liters of deionized water. This treatment of the Mordenite with ammonium nitrate in nitric acid was repeated twice with fresh ammonium nitrate and nitric acid each time. After each treatment the solid material was filtered off and washed with water and dried overnight at 120 °C. Palladium was added to the zeolite to a level of 0.35 percent by weight by treatment with an aqueous solution containing Tetraamine palladium nitrate and an excess of ammonium nitrate prepared by dissolving 6.55 grams of tetramine palladium nitrate in 308 grams of deionized water and adding to this solution 4.92 grams of ammonium nitrate. The palladium solution was then co-mulled with 1083 grams of DEALUMINATED mordenite having an LOI (loss of iginition at 750 °C for 2 hours) of 10.6%. The palladium- containing mordenite was uniformly mixed and then 338 grams of PSEUDOBOEHMITE alumina (Catapal B which is commercially available from Vista Chemical Company) having an LOI of 28.4% was added and allowed to mix. The mixture was extruded and the 1.6 mm extrudates were dried in air for 16 hours at 125 °C, and then calcined in flowing air at 500°C. for two hours. The catalyst was crushed and sized to 6-20 mesh particles and then reduced using the procedure as described in IIA below. IB. HYDROCRACKING of Cumene Dimer Using Pd on H-Mordenite Catalyst The bottom stream from a catalytic distillation column, for the catalytic distillation of cumyl alcohol to produce cumene, was distilled to yield a cumene dimer rich mixture that was diluted with cumene and fed into a fixed bed hydrogenation loaded with the acidic palladium on H-Mordenite catalyst as described in I (A) for hydrocracking under the condition as provided in TABLE 1 below. The results are shown in TABLE 2 below. Table 1 Feedrate 33.5 g/hr Reaction Temperature 220°C Pressure 10 bar Hydrogen Flowrate 4 L/Hr Catalyst Weight 33.5 g (before reduction) Table 2 Fixed Bed Cumene Dimers To Cumene Results With Palladium On H-Mordenite Catalyst At 220°C Component Cumene dimers in cumene Fixed Bed Product (FEED) 2,3-Dimethyl-2, 3- 1. 94 0.06 diphenylbutane, (wt%) 2-methyl-2,4-diphenylpentane, 1. 03 0. 02 (wt%) Cumene, (wt%) 96. 75 99. 82 Isopropylcyclohexane, (wt%) 0.08 0.08 Alpha-Methyl styrene, (wt%) 0. 20 0. 02 | |
With hydrogen at 260℃; | III.A The bottom stream from II (B) (I) above was distilled to yield a cumene dimer rich mixture that was diluted with cumene and fed into a fixed bed hydrogenation loaded with the T-366 catalyst as described in II (A) (i) above for hydrocracking under the condition as provided in TABLE 4 below. The results are shown in TABLE 5 below. | |
With hydrogen at 220℃; | 3.B The bottom stream from II (B) (i) above was distilled to yield a cumene dimer rich mixture that was diluted with cumene and fed into a fixed bed hydrogenation loaded with the acidic palladium on H-Mordenite catalyst as described in II (B) (i) above for hydrocracking under the condition as provided in TABLE 6 below. The results are shown in TABLE 7 below. |
With hydrogen at 220℃; Gas phase; | III.IIIB III. Comparative Example IIIA. Preparation OF HYDROGENATION CATALYST Palladium on Carbon Pressed granules of 0.5 wt. % of palladium on carbon, available from the Calsicat division of Mallinckrodt Incorporated was mixed with silicon carbide and reduced according the same procedure as described in IIA above. IIIB. HYDROCRACKING OF CUMENE Dimers with Palladium on Carbon Catalyst The bottom stream from a catalytic distillation column, for the catalytic distillation of cumyl alcohol to produce cumene, was distilled to yield a cumene dimer rich mixture that was diluted with cumene and fed into a fixed bed hydrogenation loaded with the acidic palladium on carbon catalyst as described in III (A) for hydrocracking under the condition as provided in TABLE 5 below. The results are shown in TABLE 6 below. Table 5 Feedrate 33.5 g/hr Reaction Temperature 220 °C Pressure 10 bar Hydrogen Flowrate 4 L/Hr Catalyst Weight 33.5 g (before reduction) Table 6 Fixed Bed Cumene Dimers To Cumene Results With Palladium on Carbon Catalyst at 220°C Component Cumene dimers in cumene Fixed Bed Product (FEED) 2,3-Dimethyl-2, 3- 1. 94 0.10 diphenylbutane, (wt%) 2-methyl-2,4-diphenylpentane, 1. 03 0. 10 (wt%) Cumene, (wt%) 96. 75 99. 60 Isopropylcyclohexane, (wt%) 0. 08 0.16 Alp11a-Methyl styrene, (wt%) 0. 20 0. 04 | |
With hydrogen at 260℃; Gas phase; | II.IIB II. Illustrative Embodiment II IIA Preparation of Hydrocracking Catalyst T-366 Catalyst A commercially available copper on silica catalyst, T-366, available from Sud Chemie, having 54 wt. % of Cu on silica extruded into 3.2 mm extrudate, is further processed using the following procedure for the catalytic cracking experiments. Five grams of Sud Chemie T-366 copper on silica catalyst (3mm tablets) was crushed and sized into 6-20 mesh particles. The catalyst was mixed with 45 grams of 80 mesh silicon carbide and centered inside a 69 cm long stainless steel reactor tube between beds of 20 mesh SiC and glass wool. The reactor tube had an internal diameter of 1. 5CM. The catalyst was slowly reduced by heating the catalyst particles at a rate of 3°C per minute from 20°C to 180°C while flowing 0.05 wt. % hydrogen in nitrogen at a rate of 10 L/Hr. The catalyst was allowed to reduce at 180°C for 2 hours and then the hydrogen content in the nitrogen was doubled every 2 hours until the gas was 3.2 wt. % hydrogen in nitrogen. The catalyst was reduced for a final two-hour period and then cooled while maintaining gas flow. After cooling, the reactor was capped without allowing any air to enter and the gas flow was stopped. The reactor was opened in a nitrogen filled glove box and the catalyst and silicon carbide were separated by screen sieve. IIB. HYDROCRACKING of Cumene Dimers Using T-366 Copper on Silica Catalyst The bottom stream from a catalytic distillation column, for the catalytic distillation of cumyl alcohol to produce cumene, was distilled to yield a cumene dimer rich mixture that was diluted with cumene and fed into a fixed bed hydrogenation loaded with the T-366 catalyst as described in II (A) for hydrocracking under the condition as provided in TABLE 3 below. The results are shown in TABLE 4 below. Table 3 Feedrate 33.5 g/hr Reaction Temperature 260°C Pressure 10 bar Hydrogen Flowrate 4 L/Hr Catalyst Weight 33. 5 g (before reduction) Table 4 Fixed Bed Cumene Dimer To Cumene Results With T-366 Catalyst At 260°C Component Cumene dimers in Fixed Bed Product cumene (FEED) 2,3-Dimethyl-2, 3- 1. 94 0.05 diphenylbutane, (wt%) 2-methyl-2,4-diphenylpentane, 1. 03 0. 09 (wt%) Cumene, (wt%) 96. 75 99. 54 Isopropylcyclohexane, (wt%) 0. 08 0.18 alpha-Methyl styrene, (wt%) 0. 20 0. 09 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tert.-butyl lithium / diethyl ether / 1.67 h / -78 - -20 °C / Inert atmosphere 1.2: 1.5 h / -78 - -10 °C / Inert atmosphere 2.1: dilauryl peroxide; dithiocarbonic acid S-[2-(2,4-difluoro-phenyl)-2-oxo-ethyl] ester O-ethyl ester / ethyl acetate / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dilauryl peroxide; dithiocarbonic acid S-[2-(2,4-difluoro-phenyl)-2-oxo-ethyl] ester O-ethyl ester In ethyl acetate Inert atmosphere; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminum (III) chloride at 0 - 80℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 45% 2: 24% 3: 5% | With methanol at 20℃; for 24h; UV-irradiation; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.19%Chromat.; 11.15%Chromat.; 15.61%Chromat.; 40.52%Chromat. | Phenol (60g, 1eq) In the acid clay (clay) catalyst (0.04g) to which was added dropwise for 30 minutes, the alpha methyl styrene (52.7g, 0.7eq) and to increase from 70 to 80 . After the dropwise addition of alpha-methyl styrene has been completed, the reaction was allowed to proceed further for 1 hour at the same temperature. Then, the addition of a sulfuric acid catalyst (0.0625g, 0.001eq) was added dropwise at the same temperature for 180 minutes to add an alpha-methyl styrene (211g, 2.8eq). By After the dropwise addition of alpha-methyl styrene has been completed, the reaction proceeds more for 1 hour at the same temperature to give a solution containing alpha-methyl styrene. Was dissolved in distilled water, sodium carbonate (0.0676g, 0.001eq) was added to the obtained solution at 100 and neutralized for 60 minutes. The alphamethylstyrene Ney suited phenol mixture was purified by removing the neutralized salt and the resulting solution was concentrated under reduced pressure through the water was removed and the residue compound was obtained as a trapping filter was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7.36%Chromat.; 9.42%Chromat.; 43.22%Chromat. | With sulfuric acid; at 90 - 100℃; for 2.5h; | Phenol (30g, 1eq) In the sulfuric acid catalyst (0.11g, 0.0036eq) on, and the alpha-methyl styrene (131.9g, 3.5eq) was added dropwise at 90 for 90 minutes. The reaction temperature rises from 90 to 100 . By After the dropwise addition of alpha-methyl styrene has been completed, the reaction proceeds more for 1 hour at the same temperature to give a solution containing alpha-methyl styrene Ney suited phenol mixture. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60.4% | Stage #1: Isopropylbenzene; bis(1-methyl-1-phenylethyl)peroxide at 130℃; for 0.5h; Stage #2: With <i>N</i>,<i>N</i>-dimethyl-aniline at 130℃; for 8h; | 1-4 Example 1 Take 19.7g of cumene and 16.7g of oxidized Dicumyl peroxide into the reaction kettle, and stir to 130 ° C;2) After half an hour, add 1.2 g of reducing agent N, N-dimethylaniline and keep it for 8 hours;3) After the reaction is completed, the crystals are cooled and filtered;4) The solid product obtained in step 3 is added to absolute ethanol, stirred and filtered with suction;5) The solid product obtained in step 4 is dried to obtain 11.8 g of light yellow crystal powder with a yield of 60.4%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With C55H46N4O4W; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 3h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 61% 2: 21% 3: 18% | at 110℃; for 1h; Inert atmosphere; | 1-Benzyladamantane (3a) A solution of 4 g (0.03 mol) of 1,3-dehydroadamantane (1) in 20 mL of diethyl ether was added at room temperature in a dry nitrogen atmosphere to 11.0 g (0.12 mol) of toluene. Diethyl ether was distilled off, and the mixture was heated for 1 h at 110°C. It was then cooled to 20°C, 20 mL of n-hexane was added, and the white precipitate of 1,1′-biadamantane (4) was filtered off. n-Hexane and excess toluene were distilled off from the filtrate, and the product was isolated from the residue by fractional distillation under reduced pressure. Yield 3.5 g (0.0154 mol, 53%), bp 164°C (3 mm Hg),mp 42-43°C [19, 20]. Mass spectrum, m/z (Irel, %): 226(7) [M]+, 135 (100) [Ad]+, 107 (8) [C8H11]+, 91 (18)[C7H7]+, 79 (15) [C6H7]+, 41 (8) [C3H5]+. Found, %:C 90.25; H 9.71. C17H22. Calculated: %: C 90.20;H 9.80. M 226.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With C44H32N4(2+)*2F6P(1-); sodium hydroxide In water; acetonitrile at 20℃; for 3h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With rhodium on carbon In isopropyl alcohol at 100 - 110℃; for 6h; Inert atmosphere; Overall yield = 92 percent; | 2 Example 2: Co-Synthesis of HAD and isoHAD In a one-liter Haste alloy reactor, with turbine impeller, a catalyst according to Table 3 was added. To the catalyst, isopropyl alcohol was added under nitrogen, in some of the examples. To the resultant catalytic solution, alpha dimethyl styrene dimer (AMS) and iso-HAD precursor was added. The reaction mixture was stirred with a stirrer at a constant rate of 700 RPM. The reaction mixture was heated to the temperature and pressure indicated in Table 3. Completion of the reaction was monitored by thin layer chromatography or NMR and when no more hydrogen consumption was indicated, the reaction mixture was filtered through a celite bed under nitrogen. The product was also analyzed by nuclear magnetic resonance (NMR). The yield was about 90-92%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 77% 2: 11% | With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; caesium carbonate In dimethyl sulfoxide at 40℃; for 1h; Glovebox; Inert atmosphere; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With sulfonic chloride acid In dichloromethane at -20 - 20℃; for 3h; Inert atmosphere; | 15 I-7 (Acid) - 4,4’-(2,3-Dimethylbutane-2,3-diyl)dibenzenesulfonic acid Dicumene (20.2 g, 0.0847 mol) is dissolved in 100 mL dichloromethane under an inert atmosphere. The solution is cooled to -20°C, and chlorosulfonic acid (20.2 g, 0.173 mol) is added dropwise over a 1 -hour time period. The reaction is allowed to warm to room temperature and stirred for 2 hours. The solution is filtered and the solids washed with cold dichloromethane. The solids are dried at ambient temperature under a stream of nitrogen for 24 hours, yielding 29 g (0.073 mol, 86% yield) of 4,4’-(2,3-dimethylbutane-2,3-diyl)dibenzenesulfonic acid as a fine, white powder. 1 H NMR (400 MHz, DMSO-d6): δ 7.42 (d, 8.1 Hz, 4H) 7.14 (d, , 8.1 Hz, 4H), 1.21 (s, 12H). |
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