[ CAS No. 3946-29-0 ]

Name: 3946-29-0|3,4'-Dichloropropiophenone|98%
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 3946-29-0 ]

CAS No. :	3946-29-0	MDL No. :	MFCD00000992
Formula :	C₉H₈Cl₂O	Boiling Point :	344.6°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	203.07	Pubchem ID :	-
Synonyms :

Computed Properties of [ 3946-29-0 ]

TPSA :Topological Polar Surface Area	-	H-Bond Acceptor Count :	-
XLogP3 :	-	H-Bond Donor Count :	-
SP3 :	-	Rotatable Bond Count :	-

Safety of [ 3946-29-0 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3946-29-0 ]

Upstream synthesis route of [ 3946-29-0 ]
Downstream synthetic route of [ 3946-29-0 ]

[ 3946-29-0 ] Synthesis Path-Upstream 1~2

1
[ 3946-29-0 ]
[ 42348-86-7 ]

Yield	Reaction Conditions	Operation in experiment
72%	With Et₃NHCl-1.8AlCl₃ ionic liquid In octane at 70 - 120℃; Ionic liquid	In a thermometer,500mL four-neck flask with a stirrer and a condensation device Et3NHCl-1.8AlCl3 50 g ionic liquid (molar ratio 1.8), and 50 g of n-octane, raising the temperature to 70-80 deg.] C under stirring.A solution of 100 g of 3-chloro-1- (4-chlorophenyl) -1-propanone and 100 g of n-octane was slowly added,Raise the temperature to 110-120 ° C,Insulation reaction 3-4 hours,The generated hydrogen chloride gas is withdrawn from the top of the condenser tube and enters the water absorption column for absorption,The reaction process uses chromatographic tracking,The content of 3-chloro-1- (4-chlorophenyl) -1-propanone did not decrease,After the reaction was completed, the material was pumped to a 1000 mL jacketed hydrolysis kettle,Stirring slowly adding 100 grams of water for hydrolysis,The hydrolysis kettle is cooled with circulating water,The feed was maintained at a temperature between 90-95 ,After that,Stop stirring,Liquid into the separatory funnel,Standing to separate the water phase,N-octane phase into the decolorization tank,Conventional decolorization of the material into the crystallization kettle,Cooling to 0-30 ° C crystallization,Centrifugal treatment,drying,That is, 5-chloro-1-indanone finished product 72 grams.The melting point of 92.6-93.5 , 72percent yield.

Reference： [1] Patent: CN106588612, 2017, A, . Location in patent: Paragraph 0018; 0019
[2] Asian Journal of Chemistry, 2012, vol. 24, # 3, p. 1413 - 1414
[3] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099
[4] Journal of Materials Chemistry, 2012, vol. 22, # 10, p. 4483 - 4490
[5] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760

2
[ 3946-29-0 ]
[ 33781-38-3 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099

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Ghs Precautionary Statements

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P222	Do not allow contact with air.
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P234	Keep only in original container.
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Yield	Reaction Conditions	Operation in experiment
96%	Stage #1: 3,4'-Dichloropropiophenone With triethylamine In dichloromethane for 0.0833333h; Inert atmosphere; Stage #2: at 20℃; for 18h;
91%	With triethylamine In acetonitrile at 20℃; for 4h; Cooling with ice;	54A 1-(4-Chlorophenyl)prop-2-en-1-one 60 g (295.5 mmol) of 3-chloro-1-(4-chlorophenyl)propan-1-one were dissolved in 900 ml of acetonitrile. With ice bath cooling, 41.2 ml (295.5 mmol) of triethylamine were then slowly added dropwise to the solution (exothermal reaction). After the addition had ended, the reaction solution was stirred at room temperature for 4 h. About one litre of water, one litre of ethyl acetate and about 250 ml of saturated sodium chloride solution were then added to the reaction mixture. The phases were separated, the organic phase was then dried over magnesium sulphate and filtered and the filtrate was concentrated to dryness. The crude product obtained was purified by chromatography on silica gel (about 1.3 kg) (mobile phase cyclohexane/ethyl acetate 6:1). This gave 45 g of the target product (91% of theory). 1H-NMR (400 MHz, DMSO-d6): δ [ppm]=6.02 (d, 1H), 6.36 (dd, 1H), 7.34-7.44 (m, 1H), 7.63 (d, 1H), 8.03 (d, 2H).
86%	With triethylamine In chloroform at 20℃; for 18h; Inert atmosphere;

	With isobutylamine In acetonitrile at 25℃; kinetic isotope effect;
	With benzylamine In acetonitrile at 25℃; kinetic isotope effect;
	With diethylamine In acetonitrile at 25℃; kinetic isotope effect;
	With piperidine In acetonitrile at 25℃; kinetic isotope effect;
	With morpholine In acetonitrile at 25℃; kinetic isotope effect;
	With potassium acetate In methanol
	With triethylamine In chloroform at 0 - 30℃;
	With triethylamine In dichloromethane at 20℃; Inert atmosphere;
	With triethylamine In dichloromethane at 20℃;

Yield	Reaction Conditions	Operation in experiment
75%	With aluminum (III) chloride; potassium chloride; sodium chloride; at 130℃; for 3h;	1500g (2.0mol) of chlorobenzene in a 1000mL four-necked bottle,332g (2.5mol) of aluminum trichloride was added under stirring, and added at 30 C3-chloropropionyl chloride 254g,After 3 hours of reaction,The mass ratio added to the molten state is 6.5:3:0.5A mixture of 332 g of aluminum trichloride, sodium chloride and potassium chloride was added.The temperature was raised at 130 C for 3 h, the conversion rate was 98%, and the reaction was completed.The reaction solution is added to ice water for hydrolysis, filtration, and drying.Made a brown solid 335g,Purified to give a pale yellow powder 5-chloro-2,3-dihydro-1-indanone250.1g,The content of the high pressure liquid chromatography was 99.5%, and the yield was 75%.
72%	With Et3NHCl-1.8AlCl3 ionic liquid; In octane; at 70 - 120℃;Ionic liquid;	In a thermometer,500mL four-neck flask with a stirrer and a condensation device Et3NHCl-1.8AlCl3 50 g ionic liquid (molar ratio 1.8), and 50 g of n-octane, raising the temperature to 70-80 deg.] C under stirring.A solution of 100 g of 3-chloro-1- (4-chlorophenyl) -1-propanone and 100 g of n-octane was slowly added,Raise the temperature to 110-120 C,Insulation reaction 3-4 hours,The generated hydrogen chloride gas is withdrawn from the top of the condenser tube and enters the water absorption column for absorption,The reaction process uses chromatographic tracking,The content of 3-chloro-1- (4-chlorophenyl) -1-propanone did not decrease,After the reaction was completed, the material was pumped to a 1000 mL jacketed hydrolysis kettle,Stirring slowly adding 100 grams of water for hydrolysis,The hydrolysis kettle is cooled with circulating water,The feed was maintained at a temperature between 90-95 ,After that,Stop stirring,Liquid into the separatory funnel,Standing to separate the water phase,N-octane phase into the decolorization tank,Conventional decolorization of the material into the crystallization kettle,Cooling to 0-30 C crystallization,Centrifugal treatment,drying,That is, 5-chloro-1-indanone finished product 72 grams.The melting point of 92.6-93.5 , 72% yield.
	With aluminum (III) chloride;	The production method of 5-chloropyrone by the application example,The 5-chlorofluorenone production apparatus of Example 1 was used.Before the reaction starts,600 ml of qualified 3-chloropropionyl chloride was added to each first reactor 41 having a volume of 1 L.Adding 70% of 3-chloropropionic acid to the gas-liquid reactor 2 with a packing of 1000 mm,Add in each second set of continuous reactors 42Full liquid 3-chloro-1-(4-chlorophenyl)-l-acetone solution,The 3-chloro-1-(4-chlorophenyl)-l-acetone solution is suitablea quantity of aluminum chloride, adding a solution of 5-chloro-2,3-dihydro-1-indanone at 70% of the liquid level in each of the third continuous reactors 43, the 5-chloro-2,3 The dihydro-1-indanone solution contains an appropriate amount of aluminum chloride.

Yield	Reaction Conditions	Operation in experiment
99%	With sodium tetrahydroborate In tetrahydrofuran at 20℃; for 2h;
35%	With sodium tetrahydroborate In tetrahydrofuran; water at 20℃; for 2h;
	With lithium aluminium tetrahydride In diethyl ether

[ CAS No. 3946-29-0 ]

Quality Control of [ 3946-29-0 ]

Related Doc. of [ 3946-29-0 ]

Product Details of [ 3946-29-0 ]

Computed Properties of [ 3946-29-0 ]

Safety of [ 3946-29-0 ]

Application In Synthesis of [ 3946-29-0 ]

[ 3946-29-0 ] Synthesis Path-Upstream 1~2

[ 3946-29-0 ] Synthesis Path-Downstream 1~7