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| CAS No.: | 105-39-5 |
|---|---|
| Name: | Ethyl chloroacetate |
| Article Data: | 114 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7ClO2 |
| Molecular Weight: | 122.551 |
| Synonyms: | Aceticacid, chloro-, ethyl ester (6CI,8CI,9CI);(Ethoxycarbonyl)methyl chloride;2-Chloroacetic acid ethyl ester;Chloroacetic acid ethyl ester;Ethyl 2-chloroacetate;Ethyl 2-monochloroacetate;Ethyl monochloracetate;Ethyl a-chloroacetate;NSC 8833; |
| EINECS: | 203-294-0 |
| Density: | 1.119 g/cm3 |
| Melting Point: | -27 ºC |
| Boiling Point: | 147.6 ºC at 760 mmHg |
| Flash Point: | 65.6 ºC |
| Solubility: | 20 g/L (20 ºC) |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 T;  N
|
| Risk Codes: | 23/24/25-50-10 |
| Safety: | 45-61-7/9-16 |
| Transport Information: | UN 1181 6.1/PG 2 |
| PSA: | 26.30000 |
| LogP: | 0.78830 |
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| Conditions | Yield |
|---|---|
| With Candida antarctica lipase B at 20℃; for 36h; Enzymatic reaction; | 97% |
| at 105℃; for 3h; Temperature; Molecular sieve; | 97.4% |
| F-4SK (H form) In tetrachloromethane at 80℃; for 5h; | 95% |
| Conditions | Yield |
|---|---|
| With thionyl chloride In ethanol; dichloromethane for 0.583333h; Cooling with ice; | 83% |
- 623-33-6
glycine ethyl ester hydrochloride
- 79-04-9
chloroacetyl chloride
- 105-39-5
chloroacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water; toluene at 20℃; for 13h; Cooling with ice; | 80% |
| Conditions | Yield |
|---|---|
| With tertiary butyl chloride; [HB(3,5-(CF3)2Pz)3]Ag(THF) | 73% |
| With hydrogenchloride | |
| With hydrogenchloride; diethyl ether |
| Conditions | Yield |
|---|---|
| sulfuric acid In ethanol Heating; | 66% |
| Conditions | Yield |
|---|---|
| With potassium bromate; hydrogenchloride In N,N-dimethyl-formamide at 20℃; for 12h; | 63% |
- 623-73-4
diazoacetic acid ethyl ester
A
- 105-39-5
chloroacetic acid ethyl ester
B
- 1520-50-9
but-2-enedioic acid diethyl ester
| Conditions | Yield |
|---|---|
| With tertiary butyl chloride; bis(μ2-2,2,2',2'-tetramethyl-1,3-benzene-di(propanoato-O,O'))rhodium-bismuth at 39.84℃; for 2h; Inert atmosphere; | A 46% B n/a |
- 623-73-4
diazoacetic acid ethyl ester
- 140-29-4
phenylacetonitrile
A
- 74185-57-2
2-benzyl-5-ethoxy-1,3-oxazole
B
- 105-39-5
chloroacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| aluminium trichloride In neat (no solvent) at 25℃; | A 31% B n/a |
- 7064-36-0
4-chloro-5-methyl-isoxazole
- 64-17-5
ethanol
A
- 141-78-6
ethyl acetate
B
- 105-39-5
chloroacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| With pyridine for 5h; Heating; | A n/a B 25% |
- 623-73-4
diazoacetic acid ethyl ester
- 507-20-0
tertiary butyl chloride
A
- 98551-46-3
2-chloro-3,3-dimethyl-butyric acid ethyl ester
B
- 105-39-5
chloroacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| Photolysis; | |
| Irradiation.mit UV-Licht; |
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- Total:4 Page 1 of 1 1
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 6.1; Label: Poison
Specification
The CAS registry number of Ethyl chloracetate is 105-39-5. Its EINECS registry number is 203-294-0. The IUPAC name is ethyl 2-chloroacetate. In addition, the molecular formula is C4H7ClO2. What's more, it is a kind of colourless liquid and can be used as a pharmaceutical intermediate. It is incompatible with acids, bases, oxidizing agents and reducing agents.
Physical properties about this chemical are: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): 0.94; (3)ACD/LogD (pH 7.4): 0.94; (4)ACD/BCF (pH 5.5): 3.05; (5)ACD/BCF (pH 7.4): 3.05; (6)ACD/KOC (pH 5.5): 77.3; (7)ACD/KOC (pH 7.4): 77.3; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.411; (12)Molar Refractivity: 27.2 cm3; (13)Molar Volume: 109.4 cm3; (14)Polarizability: 10.78 ×10-24cm3; (15)Surface Tension: 29.2 dyne/cm; (16)Density: 1.119 g/cm3; (17)Flash Point: 65.6 °C; (18)Enthalpy of Vaporization: 40.43 kJ/mol; (19)Boiling Point: 147.6 °C at 760 mmHg; (20)Vapour Pressure: 4.39 mmHg at 25°C.
Preparation of Ethyl chloracetate: it can be prepared by chloroacetic acid and ethanol. This reaction will need reagents P2O5, CuSO4 and Na2SO4. The reaction time is 2 hours by heating. The yield is about 45%.
Uses of Ethyl chloracetate: it can react with 1-(N-phenylamino)-3-butoxypropane-2-thiol to get (1-butoxymethyl-2-phenylamino-ethylsulfanyl)-acetic acid ethyl ester. This reaction will need reagent NaOH and solvent H2O. The reaction time is 1 hours at reaction temperature of 30-40 °C. The yield is about 32%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. And it is toxic by inhalation, in contact with skin and if swallowed. Moreover, it is very toxic to aquatic organisms. During using it, you should keep away from sources of ignition. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). In addition, you should avoid release to the environment and you can refer to special instructions/safety data sheets. Besides, keep container tightly closed and in a well-ventilated place after using it.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)OCC
(2)InChI: InChI=1/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
(3)InChIKey: VEUUMBGHMNQHGO-UHFFFAOYAS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 350mg/kg (350mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(5), Pg. 59, 1986. | |
| mouse | LD50 | subcutaneous | 250mg/kg (250mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Japanese Journal of Pharmacology. Vol. 3, Pg. 99, 1954. |
| rabbit | LD50 | skin | 230mg/kg (230mg/kg) | Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977. | |
| rat | LC50 | inhalation | 3330uL/m3/4H (3.33mL/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 71, 1993. |
| rat | LD50 | oral | 180mg/kg (180mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 71, 1993. |
| rat | LD50 | skin | 161mg/kg (161mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 71, 1993. |