CAS No.120-46-7,Dibenzoylmethane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120-46-7
Name:	Dibenzoylmethane
Article Data:	250

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
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	34.14000
LogP:	3.14230

Synthetic route

: 93-58-3
benzoic acid methyl ester

: 98-86-2
acetophenone

: 120-46-7
1,3-diphenylpropanedione

Conditions

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%

: 98815-39-5
(Z)-3-amino-1,3-diphenylprop-2-en-1-one

: 120-46-7
1,3-diphenylpropanedione

Conditions

Conditions	Yield
With sulfuric acid	99%
With tert.-butylhydroperoxide; trifluoroacetic acid; potassium iodide In acetonitrile at 80℃; for 0.5h;	27%
With water

: 93-89-0
benzoic acid ethyl ester

: 98-86-2
acetophenone

: 120-46-7
1,3-diphenylpropanedione

Conditions

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%

: 75-11-6
diiodomethane

: 98-88-4
benzoyl chloride

: 120-46-7
1,3-diphenylpropanedione

Conditions

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;

: 98-88-4
benzoyl chloride

: 31729-70-1
bis(iodozinc)methane

: 120-46-7
1,3-diphenylpropanedione

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; for 2h; Acylation;	98%

: 613-90-1
benzoyl cyanide

: 13735-81-4
1-styrenyloxytrimethylsilane

: 120-46-7
1,3-diphenylpropanedione

Conditions

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;

: 42052-51-7
3-hydroxy-1,3-diphenylpropan-1-one

: 120-46-7
1,3-diphenylpropanedione

Conditions

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%

: 7338-94-5
1,3-diphenyl-2-propynone

: 120-46-7
1,3-diphenylpropanedione

Conditions

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

: 98-86-2
acetophenone

polymeric o-nitrophenyl benzoate: polymeric o-nitrophenyl benzoate

: 120-46-7
1,3-diphenylpropanedione

Conditions

Conditions	Yield
With polymeric trityllithium In tetrahydrofuran Ambient temperature;	96%

: cis-1,2-bis(trimethylsiloxy)-1,2-diphenylcyclopropane

: 120-46-7
1,3-diphenylpropanedione

Conditions

Conditions	Yield
With iron(III) chloride In tetrahydrofuran at 0℃;	96%
With iron(III) chloride In tetrahydrofuran at 0℃; for 0.5h;	96%

Raw Materials

932-90-1

Downstream Products

495-71-6

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.