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Cas Database |
| Name |
Hexachloroacetone |
EINECS | 204-129-5 |
| CAS No. | 116-16-5 | Density | 1.843 g/cm3 |
| PSA | 17.07000 | LogP | 3.29590 |
| Solubility | slightly soluble in water | Melting Point |
-3 °C |
| Formula | C3Cl6O | Boiling Point | 203 °C at 760 mmHg |
| Molecular Weight | 264.75 | Flash Point | 76.2 °C |
| Transport Information | UN 2661 6.1/PG 3 | Appearance | clear colorless to yellowish liquid |
| Safety | 24/25-61 | Risk Codes | 22-51/53 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  N
|
| 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; |
Article Data | 21 |
Hexachloroacetone 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
| Conditions | Yield |
|---|---|
| In 1,3,5-trimethyl-benzene at 161℃; for 0.8h; | A 99% B 8% C 88% D n/a |
| 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 | 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
| Conditions | Yield |
|---|---|
| In 1,3,5-trimethyl-benzene at 161℃; for 1h; | A n/a B 47% C 35% D 16% E n/a |
| 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; |
| Conditions | Yield |
|---|---|
| With chlorine at 50 - 100℃; |
| Conditions | Yield |
|---|---|
| With iodine; chlorine |
| 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 | 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. |
| Conditions | Yield |
|---|---|
| at 50 - 100℃; |
Hexachloroacetone Consensus Reports
Reported in EPA TSCA Inventory.
Hexachloroacetone Standards and Recommendations
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
Hexachloroacetone 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%.
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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. |
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