Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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Identification

Product Name	1,3-bis(4-bromophenyl)propane-1,3-dione
IUPAC Name	33170-68-2
Molecular Structure
CAS Registry Number	33170-68-2
MDL Number	MFCD02668012
Synonyms	33170-68-2 1,3-Propanedione, 1,3-bis(4-bromophenyl)- 1,3-Di-(4-bromophenyl)-1,3-propanedione DTXSID90186827 DTXCID30109318 1,3-bis(4-bromophenyl)propane-1,3-dione 1,3-Bis(4-bromophenyl)-1,3-propanedione 1,3-Bis[p-bromophenyl]-1,3-propanedione SCHEMBL1305020 BBL040133 MFCD02668012 STK349912 AKOS000311272 4′-Bromo-2-(4-bromobenzoyl)acetophenone AC-37983 1,3-bis(p-bromophenyl)propane-1,3-dione CS-0268077 1,3-Bis(4-bromophenyl)-1,3-propanedione # EN300-230034
Molecular Formula	C15H10Br2O2
Molecular Weight	382.05
InChI	InChI=1S/C15H10Br2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChI Key	HOVMFCOUXZBNBX-UHFFFAOYSA-N
SMILES	C1=CC(=CC=C1C(=O)CC(=O)C2=CC=C(C=C2)Br)Br

Patent Information
Patent ID	Title	Publication Date
CN115093323	Beta-functionalized chiral homoallylic alcohol derivative as well as preparation method and application thereof	2022
CN112679447	Preparation method of polysubstituted thiazole-2(3H)-ketone compound	2021
CN105348060	Preparation method of 1,2-diketone derivative	2016
CN105503945	Method for preparing 2-phosphonic acid ester base-1, 3-dicarbonyl derivative	2016
US2006/69288	Process for preparing vinyl substituted beta-diketones	2016

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Physical Data

Appearance

White solid

Melting Point, °C	Solvent (Melting Point)
198 – 200	ethanol
191.5 – 194.5
183
185 – 186	toluene
195 – 196	ethanol
196 – 198	benzene
197 – 198.5	benzene

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Spectra

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)
Chemical shifts, Spectrum	1H	chloroform-d1
Chemical shifts, Spectrum	13C	chloroform-d1
Chemical shifts	1H	dimethylsulfoxide-d6
Chemical shifts	13C	dimethylsulfoxide-d6
Chemical shifts, Spectrum	1H	chloroform-d1
Chemical shifts, Spectrum	13C	chloroform-d1
DEPT (Distorsionless Enhancement by Polarisation Transfer), Spectrum	13C	chloroform-d1

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Comment (IR Spectroscopy)
Spectrum	potassium bromide
Bands	KBr	1600 cm**(-1)
Spectrum	CHCl3	1750 – 1450 cm**(-1), der bei 194grad, 183grad und 167grad schmelzenden Formen.

Description (UV/VIS Spectroscopy)	Solvent (UV/VIS Spectroscopy)	Comment (UV/VIS Spectroscopy)	Absorption Maxima (UV/VIS), nm
Spectrum	ethanol	Ratio of solvents: 66percent	350.8, 265.8
Spectrum	dioxane	220 – 380 nm, der bei 194grad, 183grad und 167grad schmelzenden Formen.

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Route of Synthesis (ROS)

Conditions	Yield
With palladium diacetate; triethylamine; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at 100℃; under 15514.4 Torr; for 12h; Heck coupling;	62%
With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl-formamide at -196 – 100℃; under 15514.9 Torr; for 12.3333h; Experimental Procedure 2.4 Step 4 Synthesis of 4,4′-divinyldibenzoylmethane: Dimethyl formamide (30 mL), palladium acetate (0.022 g, 0.1 mmol), tri-o-tolyl phosphine (0.060 g, 0.2 mmol), triethylamine (9.1 g, 90 mmol), 4,4′-dibromodibenzoylmethane (3.82 g, 10 mmol) were added to a 100 mL Parr high pressure reactor with an inner glass liner. The solution was degassed with nitrogen for 10 minutes before the reactor was cooled to -196° C. and ethylene (1.7 g, 61 mmol) was condensed for 20 minutes. The reactor was allowed to warm to room temperature before heating to 100° C. in an oil bath. The pressure was bled off until 300 psi was achieved and the reaction was allowed to proceed for 12 hours. The reaction vessel was cooled to room temperature, the extra pressure bled, and the contents dissolved in water (50 mL) and ether (50 mL). The aqueous phase was made acidic by addition of concentrated hydrochloric acid followed by extraction with ether (2*50 mL). The combined organic phase was rinsed with saturated sodium chloride solution, and the organic phase was dried over magnesium sulfate overnight. The solution was filtered, the solvent was removed by vacuum, and the residue dissolved in chloroform (3 mL). The product was isolated by column chromatography from silica gel (Selecto, mesh size 63 – 200) with chloroform as eluent. The first band collected resulted in a yellow powder (1.70 g, 62% yield) upon solvent removal. 1H-NMR (200 MHz, 25° C., CDCl3): δ 16.20 (s, 1 H), 8.00 (d, 4 H), 7.55 (d, 4 H), 6.80 (dd, 2 H), 6.70 (s, 1 H), 5.90 (d, 2 H), 5.40 (d, 2 H).	62%

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Safety and Hazards

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes	P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

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Other Data

Transportation	Under room temperature away from light
HS Code
Storage	Under room temperature away from light
Shelf Life	1 year

Druglikeness
Lipinski rules component
Molecular Weight	382.051
logP	5.255
HBA	2
HBD	0
Matching Lipinski Rules	3
Veber rules component
Polar Surface Area (PSA)	34.14
Rotatable Bond (RotB)	4
Matching Veber Rules	2

Use Pattern

3-Aminopyridine CAS#: 462-08-8 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents.

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