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CAS No. : | 84-51-5 | MDL No. : | MFCD00001237 |
Formula : | C16H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SJEBAWHUJDUKQK-UHFFFAOYSA-N |
M.W : | 236.27 | Pubchem ID : | 6772 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.52 |
TPSA : | 34.14 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) : | -4.64 cm/s |
Log Po/w (iLOGP) : | 2.43 |
Log Po/w (XLOGP3) : | 4.37 |
Log Po/w (WLOGP) : | 3.02 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 4.4 |
Consensus Log Po/w : | 3.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.00773 mg/ml ; 0.0000327 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.8 |
Solubility : | 0.00372 mg/ml ; 0.0000157 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.04 |
Solubility : | 0.000214 mg/ml ; 0.000000908 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.37 |
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: |
* 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 |
---|---|---|
95.5% | at 50 - 120℃; for 0.5 h; | (2) The above-obtained 2-(4-ethylbenzoyl)benzoic acid and concentrated sulfuric acid are successively passed through a tube composed of a T-type mixer, a reactor A, a Y-type mixer, a reactor B, and a separator. In the reactor, the reaction produces 2-ethylanthraquinone; Yield 95.5percent;Wherein, 2-(4-ethylbenzoyl) benzoic acid into the T-type mixer when the temperature is 180 ° C, concentrated sulfuric acid into the T-type mixer when the temperature is 50 ° C;The amount of 2-(4-ethylbenzoyl)benzoic acid and concentrated sulfuric acid is 1g:3mL;T-mixer temperature of 50 ° C mixing, residence time 35s;Reaction temperature in the reactor A is 120 ° C, the reaction time is 30min;Y-mixer temperature is 40 °C;Reaction temperature in reactor B is 50 °C; |
94.3% | at 135℃; Milling | (1) To the sphere mixer was added 100 parts by mass of the solid raw material 2- (4-ethylbenzoyl) benzoic acid, 200 parts by mass of fuming sulfuric acid was added to the inlet tube, and the ball mixer was heated until the solid raw material 2- (4-ethylbenzoyl) benzoic acid becomes a fluid which is thoroughly mixed with stirring;(2) opening the condenser, controlling the flow of water into the condenser, controlling the temperature of the mixed material flowing out of the ball mixer to 135 ° C;(3) the material mixed with the ball mixer into the tube reactor to react;(4) through the tubular reactor out of the material into the hydrolysis reactor for hydrolysis, precipitation of 2-ethyl anthraquinone product. |
94% | Stage #1: at 70℃; for 1 h; Stage #2: at 70℃; for 0.666667 h; |
5.0 g of 2-(4'-ethylbenzoyl)benzoic acid was added to the flask, dissolved in 25 g of thionyl chloride, and gradually raised to 70°C, and the reaction was stopped after 60 minutes.After cooling to room temperature, 2.63 g of anhydrous aluminum trichloride was added and gradually raised to 70° C. After 40 minutes, the reaction was stopped.The reaction solution was slowly added dropwise to ice water, and a yellow solid precipitated. After suction filtration, the cake was dried, dissolved in n-hexane, filtered and the solvent was removed by rotary evaporation to obtain 4.38 g of product.2-ethylanthraquinone,Yield 94.0percent. |
82.2% | at 40 - 140℃; Flow reactor | The 2-(4-ethylbenzoyl)benzoic acid at 140°C was flowed at a flow rate of 6.0 g/min and concentrated sulfuric acid at room temperature 15ml/min was continuously mixed with a metering pump in the T-mixer I. The mass of liquid 2-(4-ethylbenzoyl) benzoic acid and concentrated sulfuric acid (g): volume (ml) ratio was 1:2.5. , control the mixing temperature of 50 ° C, the mixture flows into the microchannel reactor I in a push-flow mode, control the reactor temperature 120 ° C, the residence time is 30min; The reaction solution flows from the reactor directly into the mixer II for mixing, and directly enters the microchannel reactor II for hydrolysis. The reaction temperature is controlled at 40° C. and the residence time is 5 min. Then, the separation unit is separated to separate the separation unit. An amount of toluene was extracted, and the oil phase was washed with alkali, washed with water, and distilled to give 2-ethyl anthraquinone. The yield was 82.2percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With HF; boron trifluoride In ethylbenzene | EXAMPLE 5 7.4 g of phthalic anhydride and 5.3 g of ethylbenzene were charged at ambient temperature into a stainless steel autoclave. The autoclave was cooled by liquid nitrogen and 10 g of HF and 37.4 g of BF3 were introduced. The autoclave was heated to about 0° C. in order to take the pressure to 20 bars. This pressure was maintained for 15 minutes, then the product was degassed under reduced pressure in order to recover the catalyst. The residue was washed with cold water and dried. 9.4 g of crude ethyl-benzoyl-benzoic acid were obtained titrating 81percent, thus a chemical yield of 60percent. After purification by extraction with boiling water, then crystallization by cooling, the ethyl-benzoyl-benzoic acid was obtained. 5 g of this product were heated in 20percent oleum according to Example 1, 3.75 g of 2-ethyl-anthraquinone were obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | at 200℃; for 3 h; Molecular sieve; Autoclave | 1.19g phthalic anhydride and 4.25g ethylbenzene were added to a stainless steel autoclave reactor, stirred and uniformly mixed to obtain a reactant, and then added to the stainless steel autoclave reactor alkali desiliconized modified Hβ molecular sieve, and then at a reaction temperature of 200 and rotating speed of 600r / min for 3h to obtain a solid-liquid mixture. After cooling, the alkali catalyst desalinated Hβ molecular sieve was separated to obtain 2-ethylanthraquinone;The mass ratio of the reactants to the catalyst alkali desiliconized modified Hβ molecular sieve is 100: 10;The alkali-silicon-modified Hβ molecular sieve has a Si / Al ratio of 8;The alkali desiliconization-modified Hβ molecular sieve is obtained by alkali desiliconization activation of the Hβ zeolite in an air atmosphere at an activation temperature of 550 for 4h.(C) Analysis of the composition of the two products by liquid chromatography, the results are as follows:In the second test, the conversion of phthalic anhydride was 42.2percent, the selectivity of 2-ethylanthraquinone was 92.3percent, and the yield of 2-ethylanthraquinone was 39.0percent. |