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| CAS No.: | 79-04-9 |
|---|---|
| Name: | Chloroacetyl chloride |
| Article Data: | 116 |
| Molecular Structure: | |
|
|
|
| Formula: | C2H2Cl2O |
| Molecular Weight: | 112.943 |
| Synonyms: | Chloroethanoylchloride;Acetylchloride, chloro- (6CI,8CI,9CI);Chloroacetic acidchloride;Chloroacetic chloride;Monochloroacetyl chloride; |
| EINECS: | 201-171-6 |
| Density: | 1.386 g/cm3 |
| Melting Point: | -22 °C(lit.) |
| Boiling Point: | 106 °C at 760 mmHg |
| Flash Point: | 34 °C |
| Solubility: | Reacts with water |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 T, N, C
|
| Risk Codes: | 14-23/24/25-35-48/23-50 |
| Safety: | 9-26-36/37/39-45-61-7/8 |
| Transport Information: | UN 1752 6.1/PG 1 |
| PSA: | 17.07000 |
| LogP: | 0.99060 |
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2-chloro-3,3-dimethyl-1-butene
A
- 4707-95-3
tert-butyl phosphinyl dichloride
B
- 79-04-9
chloroacetyl chloride
| Conditions | Yield |
|---|---|
| With oxygen; phosphorus trichloride at -10 - 10℃; | A 90% B n/a C n/a |
| With oxygen; phosphorus trichloride at -10 - 10℃; Product distribution; Mechanism; | A 90% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With chlorine at 55℃; under 750.075 - 1500.15 Torr; Temperature; | 89.59% |
| With chlorine im Sonnenlicht; | |
| With iodine durch Chlorieren; | |
| With tetrachloromethane; chlorine Irradiation.im Licht der Quarzlampe; |
| Conditions | Yield |
|---|---|
| With thionyl chloride In N,N-dimethyl-formamide at 20℃; for 24h; | 70% |
| With phosphorus trichloride | |
| With thionyl chloride |
- 173063-66-6
cis/trans-3,5-Bis-(chloromethyl)-3-fluoro-5-methyl-1,2,4-trioxolane
A
- 78-95-5
chloroacetone
B
- 79-04-9
chloroacetyl chloride
| Conditions | Yield |
|---|---|
| With triphenylphosphine In chloroform-d1 | A 28 % Spectr. B 23 % Spectr. C 33% |
| Conditions | Yield |
|---|---|
| With nitrosylchloride | |
| With chlorine in der Gasphase; | |
| With tetrachloromethane; chlorine | |
| With sulfur dioxide; chlorine | |
| With diethyl ether; chlorine |
| Conditions | Yield |
|---|---|
| With chlorine in der Gasphase; |
| Conditions | Yield |
|---|---|
| With diethyl ether; Nitryl chloride Kuehlung mit CO2-Alkohol; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; oxygen | |
| With bromine; oxygen |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; oxygen; chlorine Irradiation.unter UV-Bestrahlung; | |
| With oxygen; chlorine Irradiation.unter UV-Bestrahlung , ohne Loesungsmittel; | |
| With oxygen; chlorine; chloroacetyl chloride Irradiation.unter UV-Bestrahlung; |
- 42345-82-4
(E)-1,2-dichloro-1-ethoxy-ethene
- 79-04-9
chloroacetyl chloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride und nachtraegliches Erhitzen; | |
| With hydrogenchloride |
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Specification
The Chloroacetyl chloride, with the CAS registry number 79-04-9 and EINECS registry number 201-171-6, has the systemtic name of chloroacetyl chloride. It is a kind of clear colourless liquid, and belongs to the following product categories: Pharmaceutical Intermediates; Halogen compounds; Organics; Acid Halides; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of this chemical is C2H2Cl2O.
The physical properties of Chloroacetyl chloride are as followings: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 56.51; (8)ACD/KOC (pH 7.4): 56.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 21.04 cm3; (15)Molar Volume: 81.4 cm3; (16)Polarizability: 8.34×10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 34 °C; (20)nthalpy of Vaporization: 34.49 kJ/mol; (21)Boiling Point: 106 °C at 760 mmHg; (22)Vapour Pressure: 28.8 mmHg at 25°C.
Preparation and uses: It can be produced by the carbonylation of methylene chloride, oxidation of vinylidene chloride, or the addition of chlorine to ketene in industrial. And it may also be prepared from chloroacetic acid and thionyl chloride, phosphorus pentachloride, or phosgene. It is usually used as an intermediate in the production of alachlor and butachlor, and it is also used as a tear gas.
You should be cautious while dealing with this chemical. It reacts violently with water, and toxic by inhalation, in contact with skin and if swallowed. It may cause severe burns, and has risk of serious damage to health by prolonged exposure through inhalation. It is also very toxic to aquatic organisms. Therefore, you had better take the following instructions: Keep container in a well-ventilated place; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); Keep container tightly closed and dry; Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: C(C(=O)Cl)Cl
(2)InChI: InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2
(3)InChIKey: VGCXGMAHQTYDJK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 1300ppm/2H (1300ppm) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 123(89), 1986. | |
| mouse | LD50 | intravenous | 32mg/kg (32mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04538, | |
| mouse | LD50 | oral | 220mg/kg (220mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(2), Pg. 90, 1989. | |
| rabbit | LDLo | skin | 316mg/kg (316mg/kg) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 123(89), 1986. | |
| rat | LC50 | inhalation | 660ppm/1H (660ppm) | National Technical Information Service. Vol. OTS0555574, | |
| rat | LD50 | oral | 208mg/kg (208mg/kg) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 5, Pg. 123(89), 1986. | |
| rat | LD50 | skin | 662mg/kg (662mg/kg) | SKIN AND APPENDAGES (SKIN): CORROSIVE: AFTER TOPICAL EXPOSURE | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(2), Pg. 90, 1989. |