1,1,3-Trichloroacetone supplier

Name
1,1,3-Trichloroacetone
EINECS 213-063-6
CAS No. 921-03-9
Article Data26
CAS DataBase
Density 1.471 g/cm³
Solubility
Melting Point 9-11 °C(lit.)
Formula C₃H₃Cl₃O
Boiling Point 170.714 °C at 760 mmHg
Molecular Weight 161.415
Flash Point 63.447 °C
Transport Information UN 3390 6.1/PG 1
Appearance colorless liquid
Safety 26-36/37/39-45-60-61
Risk Codes 25-26-34-50/53
Molecular Structure
Hazard Symbols T+,N
Synonyms 1,1,3-Trichloro-2-propanone;a,a',a'-Trichloroacetone;1,1,3-TCA;
PSA 17.07000
LogP 1.59800

Synthetic route

: 67-64-1
acetone

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
Stage #1: acetone With 2-isopropylaniline for 1h; Reflux; Stage #2: With chlorine; sodium hydroxide at 60℃; under 3000.3 Torr; pH=8; Reagent/catalyst; Temperature; pH-value;	85%
Stage #1: acetone With 4,4'-bipyridine; chlorine In chlorobenzene at 20 - 30℃; for 2h; Stage #2: With 7,7',8,8'-tetracyanoquinodimethane In chlorobenzene at 50 - 60℃; for 5h; Reagent/catalyst;	83.2%
With chlorine at 30℃; Temperature;	48.1%
With nickel dichloride at 70℃; bei der Chlorierung;

: 593-71-5
Chloroiodomethane

: 535-15-9
ethyl 1,1-dichloroacetate

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With methyllithium; lithium bromide In tetrahydrofuran; diethyl ether at -78℃; for 0.333333h;	50%
1) tetrahydrofuran, diethyl ether, -78 deg C, 10 min, 2) water; Yield given. Multistep reaction;

: 186581-53-3, 908094-01-9
diazomethane

: 79-36-7
dichloroacethyl chloride

: 60-29-7
diethyl ether

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
at -10℃; bei der Behandlung des Reaktionsprodukts mit aether. HCl;

...Expand

: 186581-53-3, 908094-01-9
diazomethane

: 79-36-7
dichloroacethyl chloride

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With diethyl ether Behandeln des Reaktionsgemisches mit aether.HCl bei -10grad;

: 78-95-5
chloroacetone

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With chlorine at 30 - 40℃;
With chlorine at 40℃; under 750.075 Torr; for 10h; Product distribution / selectivity;

: 127-00-4
1-Chloro-2-propanol

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With chlorine at 100℃; Irradiation.mit UV-Licht;

: 57-55-6
propylene glycol

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With chlorine Irradiation;

: 96-23-1
1,3-Dichloro-2-propanol

A: 921-03-9
1,1,3-trichloroacetone

B: 534-07-6
1,3-Dichloroacetone

Conditions

Conditions	Yield
With ruthenium(IV) oxide; sodium chloride In water; ethyl acetate at 5℃; Product distribution; other organic solvents;	A 1 % Chromat. B 62 % Chromat.

: 1768-31-6
pentachloroacetone

: 1779-58-4
(methyloxycarbonylmethyl)triphenylphosphonium bromide

A: 921-03-9
1,1,3-trichloroacetone

B: 97055-33-9
methyl 3-(dichloromethyl)-4,4-dichlorocrotonate

Conditions

Conditions	Yield
With triethylamine Product distribution; Mechanism; multistep reaction: 1.) THF, 24 h, room t., 2.) THF, 24 h reactions with var. chlorinated propanones under var. conditions;

...Expand

: 7782-50-5
chlorine

: 78-95-5
chloroacetone

A: 921-03-9
1,1,3-trichloroacetone

B: 918-00-3
1,1,1-trichloroacetone

Conditions

Conditions	Yield
at 30 - 40℃;

...Expand

: 67-64-1
acetone

NiCl2: NiCl2

A: 513-88-2
1,1-Dichloroacetone

B: 921-03-9
1,1,3-trichloroacetone

C: 78-95-5
chloroacetone

D: 534-07-6
1,3-Dichloroacetone

Conditions

Conditions	Yield
at 70℃;

...Expand

3-bromo-1,1-dichloro-propan-2-one: 3-bromo-1,1-dichloro-propan-2-one

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With ethanol; mercury dichloride

: 513-88-2
1,1-Dichloroacetone

: 7782-50-5
chlorine

A: 921-03-9
1,1,3-trichloroacetone

B: 918-00-3
1,1,1-trichloroacetone

...Expand

: 67-64-1
acetone

A: 513-88-2
1,1-Dichloroacetone

B: 921-03-9
1,1,3-trichloroacetone

C: 918-00-3
1,1,1-trichloroacetone

Conditions

Conditions	Yield
With hydrogenchloride; chlorine at 20 - 80℃; for 8.5h;

...Expand

: 78-95-5
chloroacetone

A: 513-88-2
1,1-Dichloroacetone

B: 921-03-9
1,1,3-trichloroacetone

C: 534-07-6
1,3-Dichloroacetone

Conditions

Conditions	Yield
With hydrogenchloride; platinum on carbon In water at 95 - 100℃; for 17h; Product distribution / selectivity;
With toluene-4-sulfonic acid; platinum on carbon In water at 95 - 100℃; for 17h; Product distribution / selectivity;
With toluene-4-sulfonic acid; lithium chloride; platinum on carbon In water at 95 - 100℃; for 17h; Product distribution / selectivity;

...Expand

: 78-95-5
chloroacetone

A: 513-88-2
1,1-Dichloroacetone

B: 921-03-9
1,1,3-trichloroacetone

C: 534-07-6
1,3-Dichloroacetone

D: 67-64-1
acetone

Conditions

Conditions	Yield
dihydrogen hexachloroplatinate In water at 95 - 100℃; for 17h; Product distribution / selectivity;
mercury dichloride In water at 95 - 100℃; for 17h; Product distribution / selectivity;
cobalt(II) chloride In water at 95 - 100℃; for 17h; Product distribution / selectivity;

...Expand

: 534-07-6
1,3-Dichloroacetone

: 921-03-9
1,1,3-trichloroacetone

Conditions

Conditions	Yield
With chlorine; iron at 45 - 55℃; for 3h;	36.96 g

: 504-29-0
2-aminopyridine

: 921-03-9
1,1,3-trichloroacetone

: 2-(dichloromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-2-ol hydrochloride

Conditions

Conditions	Yield
In tetrahydrofuran at 20 - 70℃; for 16.5h;	100%

: 1072-98-6
5-chloro-2-pyridylamine

: 921-03-9
1,1,3-trichloroacetone

: 6-chloro-2-(dichloromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-2-ol hydrochloride

Conditions

Conditions	Yield
In tetrahydrofuran at 20 - 70℃; for 16.5h;	100%

: C15H26O4Si

: 921-03-9
1,1,3-trichloroacetone

: C18H30O5Si

Conditions

Conditions	Yield
Stage #1: C15H26O4Si; 1,1,3-trichloroacetone With 2,2,2-trifluoroethanol; triethylamine Stage #2: With zinc In methanol Further stages.;	98%

: 504-29-0
2-aminopyridine

: 921-03-9
1,1,3-trichloroacetone

A: 118000-43-4
imidazo[1,2-a]pyridine-2-carbaldehyde

B: 143982-35-8
2-dichloromethylimidazo<1,2-a>pyridine

C: 143982-36-9
2-diethoxymethylimidazo[1,2-a]pyridine

Conditions

Conditions	Yield
In 1,2-dimethoxyethane for 4h; Ambient temperature;	A 5% B 90% C 5%

...Expand

: 921-03-9
1,1,3-trichloroacetone

: 4271-30-1
N-(4-aminobenzoyl)-L-glutamic acid

: 35011-47-3
2,4,5-triamino-6-hydroxypyrimidine sulfate

: 59-30-3
folate

Conditions

Conditions	Yield
With sodium metabisulfite at 20 - 30℃; for 2h; Temperature; Ionic liquid;	83.2%
With sodium metabisulfite; sodium acetate at 45℃; for 3h; Temperature;	46.2%

...Expand

: 109-12-6
2-aminopyrimidine

: 921-03-9
1,1,3-trichloroacetone

: C7H7Cl2N3O*ClH

Conditions

Conditions	Yield
In tetrahydrofuran at 20 - 70℃; for 16.5h;	83%

: 504-29-0
2-aminopyridine

: 921-03-9
1,1,3-trichloroacetone

: 118000-43-4
imidazo[1,2-a]pyridine-2-carbaldehyde

Conditions

Conditions	Yield
Stage #1: 2-aminopyridine; 1,1,3-trichloroacetone In tetrahydrofuran at 25℃; for 10h; Chichibabin Amination; Stage #2: With calcium carbonate In water at 100℃; for 1h;	82%

: 921-03-9
1,1,3-trichloroacetone

: 4271-30-1
N-(4-aminobenzoyl)-L-glutamic acid

: 35011-47-3
2,4,5-triamino-6-hydroxypyrimidine sulfate

: 59-30-3
(S)-2-(4-(((2-amino-4-hydroxypteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Conditions

Conditions	Yield
With sodium hydroxide at 55℃; for 9h; pH=3;	80%
Stage #1: 1,1,3-trichloroacetone; 2,4,5-triamino-6-hydroxypyrimidine sulfate With sodium metabisulfite In methanol; water for 0.5h; Large scale; Stage #2: N-(4-aminobenzoyl)-L-glutamic acid With sodium hydroxide In methanol; water at 40 - 45℃; for 6h; pH=3 - 3.5; Solvent; Large scale;	69.7%

...Expand

: 921-03-9
1,1,3-trichloroacetone

: 89861-06-3
tert-butyl (furan-3-ylmethoxy)dimethylsilane

: C14H24O3Si

Conditions

Conditions	Yield
Stage #1: 1,1,3-trichloroacetone; tert-butyl (furan-3-ylmethoxy)dimethylsilane With sodium In 2,2,2-trifluoroethanol Stage #2: With zinc/copper couple In methanol	76%

: 921-03-9
1,1,3-trichloroacetone

: 140-89-6
potassium ethyl xanthogenate

: C6H8Cl2O2S2

Conditions

Conditions	Yield
In diethyl ether at -10 - -5℃; Inert atmosphere;	76%

: 921-03-9
1,1,3-trichloroacetone

: C10H13N3O3S

: C13H14ClN3O4S

Conditions

Conditions	Yield
With sodium acetate for 2h; Hantzsch Thiazole Synthesis; Reflux;	76%

: 921-03-9
1,1,3-trichloroacetone

: 338730-12-4
4,5,6-trimethoxy-9-oxa-1-aza-cyclopenta[a]acenaphthylene

: 338730-21-5
16-aza-10,11,12-trimethoxy-18-oxapentacyclo[7.7.1.12,6.02,8.013,17]octadeca-1(16),7,9(10),11,13(17),14-hexaen-4-one

Conditions

Conditions	Yield
Stage #1: 1,1,3-trichloroacetone; 4,5,6-trimethoxy-9-oxa-1-aza-cyclopenta[a]acenaphthylene With 2,2,2-trifluoroethanol; triethylamine at 20℃; for 72h; Foehlisch cycloaddition; Stage #2: With ammonium chloride; zinc In methanol at 20℃; for 10h; sonication; Further stages.;	73%

: 921-03-9
1,1,3-trichloroacetone

A: 632-21-3
1,1,3,3-tetrachloropropanone

B: 1768-31-6
pentachloroacetone

Conditions

Conditions	Yield
With sulfuryl dichloride; N-benzyl-N,N,N-triethylammonium chloride at 55℃; for 168h;	A 72% B n/a

: 19798-81-3
2-Amino-6-bromopyridine

: 921-03-9
1,1,3-trichloroacetone

: 878197-68-3
5-bromoimidazo[1,2-a]pyridine-2-carbaldehyde

Conditions

Conditions	Yield
Stage #1: 2-Amino-6-bromopyridine; 1,1,3-trichloroacetone In 1,2-dimethoxyethane at 25 - 65℃; Inert atmosphere; Large scale reaction; Stage #2: With hydrogenchloride In 1,2-dimethoxyethane; water at 75℃; Large scale reaction; Stage #3: With sodium hydroxide In 1,2-dimethoxyethane at 10℃; pH=8; Large scale reaction;	72%
In 1,2-dimethoxyethane at 25 - 65℃; for 2 - 4h; Product distribution / selectivity;	72%
Stage #1: 2-Amino-6-bromopyridine; 1,1,3-trichloroacetone In 1,2-dimethoxyethane at 70℃; for 15h; Stage #2: In ethanol for 7h; Heating / reflux; Stage #3: With calcium carbonate In water for 1.5h; Product distribution / selectivity; Heating / reflux;	50%

: 921-03-9
1,1,3-trichloroacetone

: C5H7BrN2

: 878197-68-3
5-bromoimidazo[1,2-a]pyridine-2-carbaldehyde

Conditions

Conditions	Yield
With hydrogenchloride In 1,2-dimethoxyethane; water at 10 - 75℃;	72%

: 504-29-0
2-aminopyridine

: 921-03-9
1,1,3-trichloroacetone

: 143982-35-8
2-dichloromethylimidazo<1,2-a>pyridine

Conditions

Conditions	Yield
Stage #1: 2-aminopyridine; 1,1,3-trichloroacetone In 1,2-dimethoxyethane at 20℃; for 4h; Stage #2: In ethanol for 12h; Heating;	71%
In 1,2-dimethoxyethane; ethanol for 4h; Reflux;	5.2 g

: 921-03-9
1,1,3-trichloroacetone

: C15H15N3O3S

: C18H16ClN3O4S

Conditions

Conditions	Yield
With sodium acetate for 0.666667h; Hantzsch Thiazole Synthesis; Reflux;	71%

: 13362-26-0
2-aminopyridine-3-carboxylic acid ethyl ester

: 921-03-9
1,1,3-trichloroacetone

: 1033434-43-3
ethyl 2-(dichloromethyl)imidazo[1,2-a]pyridine-8-carboxylate

Conditions

Conditions	Yield
In 1,2-dimethoxyethane at 20℃;	70%

: 13362-26-0
2-aminopyridine-3-carboxylic acid ethyl ester

: 64-17-5
ethanol

: 921-03-9
1,1,3-trichloroacetone

A: 1033434-43-3
ethyl 2-(dichloromethyl)imidazo[1,2-a]pyridine-8-carboxylate

B: 1033434-44-4
ethyl 2-(diethoxymethyl)imidazo[1,2-a]pyridine-8-carboxylate

Conditions

Conditions	Yield
Stage #1: 2-aminopyridine-3-carboxylic acid ethyl ester; 1,1,3-trichloroacetone In 1,2-dimethoxyethane at 20℃; for 76h; Inert atmosphere; Stage #2: ethanol for 18h; Inert atmosphere; Reflux; Stage #3: With sodium hydrogencarbonate In water	A 70% B 4%

...Expand

: 921-03-9
1,1,3-trichloroacetone

: 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one N-ethyl thiosemicarbazone

: C14H16ClN3O4S

Conditions

Conditions	Yield
With sodium acetate for 1h; Hantzsch Thiazole Synthesis; Reflux;	66%

: 921-03-9
1,1,3-trichloroacetone

: 1597-32-6
6-fluoro-pyridin-2-ylamine

: 878197-91-2
2-(dichloromethyl)-5-fluoroimidazo[1,2-a]pyridine

Conditions

Conditions	Yield
In 1,2-dimethoxyethane at 85℃; for 15h;	65%
In 1,2-dimethoxyethane at 85℃; for 15h;	65%
In 1,2-dimethoxyethane at 85℃; for 15h; Product distribution / selectivity;	65%
In 1,2-dimethoxyethane at 85℃; for 15h;	65%
In 1,2-dimethoxyethane at 80℃; for 12h;	63%

: 921-03-9
1,1,3-trichloroacetone

: potassium O-neopentyl xanthate

: C9H14Cl2O2S2

Conditions

Conditions	Yield
In diethyl ether at -10 - -5℃; Inert atmosphere;	62%

: 13534-99-1
2-Amino-3-bromopyridine

: 921-03-9
1,1,3-trichloroacetone

: 1194375-12-6
C8H5BrN2O

Conditions

Conditions	Yield
Stage #1: 2-Amino-3-bromopyridine; 1,1,3-trichloroacetone In 1,2-dimethoxyethane at 40 - 80℃; Stage #2: With N-ethyl-N,N-diisopropylamine In 1,2-dimethoxyethane at 80℃; for 60h; Stage #3: With calcium carbonate In water at 90℃; for 1h;	56%

: 921-03-9
1,1,3-trichloroacetone

: 90812-87-6
4-(furan-3'-yl)butan-1-ol

: 619297-74-4
6-(4-hydroxy-butyl)-8-oxa-bicyclo[3.2.1]oct-6-en-3-one

Conditions

Conditions	Yield
Stage #1: 1,1,3-trichloroacetone; 4-(furan-3'-yl)butan-1-ol With sodium 2,2,2-trifluoroethanolate In 2,2,2-trifluoroethanol at 0 - 20℃; for 72h; Stage #2: With copper(I) bromide; zinc In methanol at 20℃; for 48h;	54%

: 921-03-9
1,1,3-trichloroacetone

: 420-87-1
sodium 2,2,2-trifluoroethanolate

: 542-92-7
cyclopenta-1,3-diene

: 2,2-bis(2,2,2-trifluoroethoxy)bicyclo[3.2.1]oct-6-en-3-one

Conditions

Conditions	Yield
Stage #1: 1,1,3-trichloroacetone; cyclopenta-1,3-diene In 2,2,2-trifluoroethanol at 0 - 20℃; for 1h; Stage #2: sodium 2,2,2-trifluoroethanolate In 2,2,2-trifluoroethanol for 10h; Heating;	53%

...Expand

: 944799-22-8
3,6-difluoropyridin-2-amine

: 921-03-9
1,1,3-trichloroacetone

: 944799-23-9
2-(dichloromethyl)-5,8-difluoroimidazo[1,2-a]pyridine

Conditions

Conditions	Yield
In 1,4-dioxane at 50 - 100℃; for 120h;	52%

: 5049-61-6
2-Aminopyrazine

: 921-03-9
1,1,3-trichloroacetone

: 1,1-Dichloro-3-(pyrazin-2-ylamino)-propan-2-one

Conditions

Conditions	Yield
In 1,2-dimethoxyethane for 3h; Heating;	47%

: 921-03-9
1,1,3-trichloroacetone

: C20H28O3

: C23H32O4

: C23H32O4

Conditions

Conditions	Yield
Stage #1: 1,1,3-trichloroacetone; C20H28O3 With triethylamine In 1,1,1,3,3,3-hexafluoroisopropaol at 20℃; for 48h; Cooling with ice; Stage #2: With copper; ammonium chloride; zinc In methanol	A 46% B 47%

...Expand

1,1,3-Trichloroacetone Specification

The 1,1,3-Trichloroacetone, with the CAS registry number 921-03-9, is also known as 1,1,3-Trichloro-2-propanone. Its EINECS number is 213-063-6. This chemical's molecular formula is C₃H₃Cl₃O and molecular weight is 161.41. What's more, its systematic name is 1,1,3-Trichloroacetone. Its classification code is Mutation data. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, heat and fire. It is used as a raw material of vitamin BC. This chemical can be prepared by chlorination with Acetone.

Physical properties of 1,1,3-Trichloroacetone are: (1)ACD/LogP: 2.513; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.84; (6)ACD/BCF (pH 7.4): 47.84; (7)ACD/KOC (pH 5.5): 554.60; (8)ACD/KOC (pH 7.4): 554.60; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 30.483 cm³; (15)Molar Volume: 109.706 cm³; (16)Polarizability: 12.085×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.471 g/cm³; (19)Flash Point: 63.447 °C; (20)Enthalpy of Vaporization: 40.711 kJ/mol; (21)Boiling Point: 170.714 °C at 760 mmHg; (22)Vapour Pressure: 1.4 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed and it is very toxic by inhalation. It can cause burns. This chemical is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste. This chemical should be avoided releasing to the environment, and you need to efer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC(C(=O)c1ccccc1)NC.Cl
(2)Std. InChI: InChI=1S/C11H15NO.ClH/c1-3-10(12-2)11(13)9-7-5-4-6-8-9;/h4-8,10,12H,3H2,1-2H3;1H
(3)Std. InChIKey: WJQBARDMJLAIJX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC50	inhalation	360mg/m³/2H (360mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 113, 1982.
rat	LC50	inhalation	390mg/m³/2H (390mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 113, 1982.

Product Name

1,1,3-Trichloroacetone

Synthetic route

1,1,3-Trichloroacetone Specification

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