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| CAS No.: | 120-46-7 |
|---|---|
| Name: | Dibenzoylmethane |
| Article Data: | 250 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C15H12O2 |
| Molecular Weight: | 224.259 |
| Synonyms: | 1,3-Diphenyl-1,3-propanedione;2-Benzoylacetophenone;AD 158;1,3-Propanedione,1,3-diphenyl-;Karenz DK 2;NSC 406806;NSC 52984;NSC 6266;Phenyl phenacyl ketone;Rhodiastab 83;w-Benzoylacetophenone; |
| EINECS: | 204-398-9 |
| Density: | 1.138 g/cm3 |
| Melting Point: | 77-79 °C(lit.) |
| Boiling Point: | 357.4 °C at 760 mmHg |
| Flash Point: | 146.9 °C |
| Solubility: | It is Soluble in ether, chloroform, and aqueous sodium hydroxide. Insoluble in water. |
| Appearance: | yellowish-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| Transport Information: | N/A |
| PSA: | 34.14000 |
| LogP: | 3.14230 |
| Conditions | Yield |
|---|---|
| With sodium methylate under 225.023 Torr; for 1.25h; Concentration; Solvent; Claisen Condensation; Inert atmosphere; Reflux; Microwave irradiation; | 99.7% |
| With calcium oxide In methanol; toluene | 89% |
| With sodium methylate; sodium carbonate In methanol; 5,5-dimethyl-1,3-cyclohexadiene | 88% |
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
1,3-diphenylpropanedione
| Conditions | Yield |
|---|---|
| With sulfuric acid | 99% |
| With tert.-butylhydroperoxide; trifluoroacetic acid; potassium iodide In acetonitrile at 80℃; for 0.5h; | 27% |
| With water |
| Conditions | Yield |
|---|---|
| With sodium methylate In 5,5-dimethyl-1,3-cyclohexadiene for 12h; Reflux; | 98% |
| With potassium tert-butylate In N,N-dimethyl-formamide at 50℃; for 0.45h; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: diiodomethane With zinc; lead(II) chloride In tetrahydrofuran at 25℃; for 2h; Stage #2: benzoyl chloride In tetrahydrofuran at 25℃; for 2h; | 98% |
| With zinc; tris(dibenzylideneacetone)dipalladium(0) chloroform complex; P(p-CH3OC6H4)3 1.) THF, 0 deg C, 1 h; r.t., 1 h, 2.) THF, DMI, -15 deg C, 2 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 25℃; for 2h; Acylation; | 98% |
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran | 98% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran | 98 % Spectr. |
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 24h; |
3-hydroxy-1,3-diphenylpropan-1-one
1,3-diphenylpropanedione
| Conditions | Yield |
|---|---|
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In ethyl acetate at 77℃; | 98% |
| With 2,6-dicarboxypyridinium fluorochromate at 20℃; for 0.416667h; | 90% |
| With [ZnCu2(disalicylaldehyde succinoyldihydrazone)(NO3)2(H2O)8]2H2O; dihydrogen peroxide In neat (no solvent) at 100℃; for 12h; Green chemistry; | 80% |
| With C26H34Cu2N6O18Zn; dihydrogen peroxide In water at 100℃; for 14h; Reagent/catalyst; Green chemistry; | 80% |
| Conditions | Yield |
|---|---|
| With water; Aliquat 336; PtCl4-CO In various solvent(s) at 110℃; under 1034.3 Torr; for 4.5h; | 97% |
| With (triphenylphosphine)gold(I) chloride; water; silver trifluoromethanesulfonate In methanol at 25℃; for 12h; | 96% |
| Multi-step reaction with 2 steps 1: triethylamine; dmap / dimethyl sulfoxide / 16 h / 20 °C 2: potassium hydroxide / dimethyl sulfoxide / 8 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine; sodium carbonate / dimethyl sulfoxide / 16 h / 50 °C 2: potassium hydroxide / dimethyl sulfoxide / 8 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With polymeric trityllithium In tetrahydrofuran Ambient temperature; | 96% |
1,3-diphenylpropanedione
| Conditions | Yield |
|---|---|
| With iron(III) chloride In tetrahydrofuran at 0℃; | 96% |
| With iron(III) chloride In tetrahydrofuran at 0℃; for 0.5h; | 96% |
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Reported in EPA TSCA Inventory.
The Dibenzoylmethane, with the CAS registry number 120-46-7,is also known as 1,3-Diphenyl-1,3-propanedione; 1,3-Diphenylpropane-1,3-dione. It belongs to the product categories of Sensitizer;Slight yellowish crystalline powder. This chemical's molecular formula is C15H12O2 and molecular weight is 224.26.Its EINECS number is 204-398-9. What's more,Its systematic name is 1,3-Diphenylpropane-1,3-dione. It is a yellowish-white powder which is stable,incompatible with strong oxidizing agents.It is easily soluble in alcohol chlorine, chloroform, soluble in sodium hydroxide solution, insoluble in sodium carbonate solution, very slightly soluble in water.It is used as a co-stabilizer for Ca/Zn hydroxy salt stability system, and it is also used to make PVC bottles of mineral water.
Physical properties about Dibenzoylmethane are:
(1)ACD/LogP: 2.168; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 26.15; (6)ACD/BCF (pH 7.4): 25.44; (7)ACD/KOC (pH 5.5): 359.88; (8)ACD/KOC (pH 7.4): 350.17; (9)#H bond acceptors: 2; (10)#Hbond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.584; (13)Molar Refractivity: 65.88 cm3; (14)Molar Volume: 196.885 cm3; (15)Surface Tension: 46.0820007324219 dyne/cm; (16)Density: 1.139 g/cm3; (17)Flash Point: 146.947 °C; (18)Enthalpy of Vaporization: 60.273 kJ/mol; (19)Boiling Point: 357.365 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:c1ccc(cc1)C(=O)CC(=O)c2ccccc2;
(2)Std. InChI:InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2;
(3)Std. InChIKey:NZZIMKJIVMHWJC-UHFFFAOYSA-N.
Safety Information of Dibenzoylmethane:
The Diethylenetriamine is danger of cumulative effects and harmful in contact with skin and if swallowed .It may cause sensitization by skin contact .In caseof contact with eyes, rinse immediately with plenty of water and seek medical advice.When you use it ,wear suitable protective clothing, gloves and eye/face protection.In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
The toxicity data of Dibenzoylmethane are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28, 1953. |
