CAS No.116-16-5,Hexachloroacetone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	116-16-5
Name:	Hexachloroacetone
Article Data:	21

Formula:	C₃Cl₆O
Molecular Weight:	264.75
Synonyms:	2-Propanone,hexachloro- (6CI,7CI);1,1,1,3,3,3-Hexachloro-2-propanone;1,1,1,3,3,3-Hexachloropropanone;Bis(trichloromethyl) ketone;HCA;Hexachloro-2-propanone;Hexachloropropanone;NSC 6852;Perchloroacetone;
EINECS:	204-129-5
Density:	1.843 g/cm³
Melting Point:	-3 °C
Boiling Point:	203 °C at 760 mmHg
Flash Point:	76.2 °C
Solubility:	slightly soluble in water
Appearance:	clear colorless to yellowish liquid
Hazard Symbols:	Xn, N
Risk Codes:	22-51/53
Safety:	24/25-61
Transport Information:	UN 2661 6.1/PG 3
PSA:	17.07000
LogP:	3.29590

Synthetic route

: 73501-03-8
2,2-bis(trichloromethyl)-5-(p-methoxyphenyl)-1,3,4-oxathiazole

: 762-42-5
dimethyl acetylenedicarboxylate

A: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

B: 874-90-8
4-methoxybenzonitrile

C: 59291-73-5
dimethyl 3-(p-methoxyphenyl)isothiazole-4,5-dicarboxylate

D S: S

Conditions

Conditions	Yield
In 1,3,5-trimethyl-benzene at 161℃; for 0.8h;	A 99% B 8% C 88% D n/a

...Expand

: 67-64-1
acetone

: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
With chlorine; pyrographite at 150 - 160℃; for 7h; Temperature; Flow reactor; Industrial scale;	98.4%

: 87651-34-1
pentachloro-2-(trimethylsiloxy)propene

A: 75-77-4
chloro-trimethyl-silane

B: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
With chlorine at 160℃;	A 75% B 51.8%

: 73501-03-8
2,2-bis(trichloromethyl)-5-(p-methoxyphenyl)-1,3,4-oxathiazole

: 623-47-2
propynoic acid ethyl ester

A: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

B: 76162-57-7
ethyl 3-(p-methoxyphenyl)isothiazole-4-carboxylate

C: 76162-58-8
ethyl 3-(p-methoxyphenyl)isothiazole-5-carboxylate

D: 874-90-8
4-methoxybenzonitrile

E S: S

Conditions

Conditions	Yield
In 1,3,5-trimethyl-benzene at 161℃; for 1h;	A n/a B 47% C 35% D 16% E n/a

...Expand

: 67-64-1
acetone

A: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

B: 1768-31-6
pentachloroacetone

Conditions

Conditions	Yield
With N-benzyl-N,N,N-triethylammonium chloride; chlorine at 40 - 70℃;	A 8% B 43%
With chlorine an der Sonne;
With acetic acid beim Chlorieren anfangs in Gegenwart von wenig HCl bei Raumtemperatur, spaeter in Gegenwart von Natriumacetat bei Siedetemperatur;

: 78-95-5
chloroacetone

: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
With chlorine at 50 - 100℃;

: 56-81-5
glycerol

: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
With iodine; chlorine

: 77-92-9
citric acid

: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
With water; chlorine im Sonnenlicht;

: 73501-03-8
2,2-bis(trichloromethyl)-5-(p-methoxyphenyl)-1,3,4-oxathiazole

A: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

B: 874-90-8
4-methoxybenzonitrile

Conditions

Conditions	Yield
In 1,3,5-trimethyl-benzene for 1h; Heating; other oxathiazoles also thermolised, also in the presence of dipolarophiles;	A 99 % Chromat. B 98 % Chromat.

: 7782-50-5
chlorine

: 78-95-5
chloroacetone

: 116-16-5
1,1,1,3,3,3-hexachloro-propan-2-one

Conditions

Conditions	Yield
at 50 - 100℃;

Raw Materials

623-47-2

7647-01-0

918-00-3

513-88-2

762-42-5

7553-56-2

56-81-5

67-64-1

Downstream Products

89094-85-9

31464-96-7

79-44-7

107-49-3

79-52-7

632-21-3

2564-09-2

83704-01-2

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD

Specification

The IUPAC name of Hexachloroacetone is 1,1,1,3,3,3-hexachloropropan-2-one. With the CAS registry number 116-16-5 and EINECS 204-129-5, it is also named as Bis(trichloromethyl) ketone. The product's categories are Pharmaceutical Intermediates; Organics. It is clear colorless to yellowish liquid which is highly toxic. When heated to decomposition it emits toxic fumes of Cl⁻. So the storage environment should be well-ventilated, low-temperature and dry. Keep Hexachloroacetone separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.39; (4)ACD/LogD (pH 7.4): 8.39; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 17.07 Å²; (9)Index of Refraction: 1.539; (10)Molar Refractivity: 45 cm³; (11)Molar Volume: 143.5 cm³; (12)Polarizability: 17.84×10^-24 cm³; (13)Surface Tension: 47.7 dyne/cm; (14)Enthalpy of Vaporization: 43.92 kJ/mol; (15)Vapour Pressure: 0.284 mmHg at 25°C; (16)Exact Mass: 263.805081; (17)MonoIsotopic Mass: 261.808031; (18)Topological Polar Surface Area: 17.1; (19)Heavy Atom Count: 10; (20)Complexity: 124.

Uses of Hexachloroacetone: It is mainly used as a pesticide. For the use of hexachloroacetone in the preparation of a novel insect repellent see Perkow reaction. What's more, it can react with 4-methyl-aniline to get 2,2,2-trichloro-N-p-tolyl-acetamide. This reaction needs solvent CHCl₃ by heating. The reaction time is 3 hours. The yield is 78%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should avoid contact with skin and eyes. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. Smiles:C(C(C(Cl)(Cl)Cl)=O)(Cl)(Cl)Cl
2. InChI:InChI=1/C3Cl6O/c4-2(5,6)1(10)3(7,8)9

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	700mg/kg (700mg/kg)		Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 580, 1966.
mouse	LC50	inhalation	920mg/m³/2H (920mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 72, 1982.
rabbit	LD50	skin	2980mg/kg (2980mg/kg)		"Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976.
rat	LC50	inhalation	360ppm/6H (360ppm)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA	Toxicology and Applied Pharmacology. Vol. 7, Pg. 592, 1965.
rat	LD50	oral	240mg/kg (240mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 72, 1982.