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| CAS No.: | 623-51-8 |
|---|---|
| Name: | ETHYL THIOGLYCOLATE |
| Molecular Structure: | |
|
|
|
| Formula: | C4H8O2S |
| Molecular Weight: | 120.172 |
| Synonyms: | Ethyl mercaptoacetate;Ethyl thioglycolate;Ethyl a-mercaptoacetate;Ethylthiomethyl acetate;Mercaptoacetic acid ethylester;NSC 8834;Sulfanylacetic acid ethyl ester;Thioglycolic acid ethyl ester;Ethyl 2-mercaptoacetate;Ethoxycarbonylmethanethiol;2-Mercaptoacetic acid ethyl ester;Aceticacid, mercapto-, ethyl ester (7CI,8CI,9CI); |
| EINECS: | 210-800-3 |
| Density: | 1.072 g/cm3 |
| Melting Point: | -80 °C |
| Boiling Point: | 157.8 °C at 760 mmHg |
| Flash Point: | 47.8 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-25-36/38 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1992 3/PG 3 |
| PSA: | 65.10000 |
| LogP: | 0.47930 |
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| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In chloroform esterified azeotropically; | 72% |
| With LEWATIT K2621 In toluene for 72h; Heating; | 58% |
| With magnesium sulfate; toluene-4-sulfonic acid for 16h; Inert atmosphere; Reflux; | 36% |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 27032-03-7
1-(ethoxycarbonylmethyl)pyridinium chloride
A
- 17281-70-8
pyridinium cyanoi(ethoxycarbonyl)methylide
B
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A 63% B n/a |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 42508-60-1
1-(2-oxopropyl)pyridinium chloride
A
- 37026-10-1
Cyano-acetyl-pyridinium-methylid
B
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A 58% B n/a |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 129170-15-6
1-ethoxycarbonylmethyl-4-methylpyridinium chloride
A
- 84802-40-4
C11H12N2O2
B
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A 53% B n/a |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 129170-16-7
1-Ethoxycarbonylmethyl-3,5-dimethyl-pyridinium; chloride
A
- 84802-41-5
C12H14N2O2
B
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A 51% B n/a |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 20517-71-9
1-(2-oxo-2-phenylethyl)pyridin-1-ium chloride
A
- 50737-38-7, 17281-69-5
1-(1-cyano-2-oxo-2-phenyl-ethyl)-pyridinium betaine
B
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A 45% B n/a |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 129170-17-8
1-acetonyl-3,5-dimethylpyridinium chloride
A
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A n/a B 42% |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 115260-53-2
1-acetonyl-4-methylpyridinium chloride
A
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A n/a B 40% |
- 5349-28-0
thiocyanato-acetic acid ethyl ester
- 105757-72-0
1-[2-oxo-2-(phenyl)ethyl]-4-methylpyridinium chloride
A
- 623-51-8
ethyl 2-sulfanylacetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A n/a B 37% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In chloroform Ambient temperature; | A n/a B 28% |
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Specification
The Acetic acid,2-mercapto-, ethyl ester, with the CAS registry number 623-51-8, is also known as Thioglycolic acid ethyl ester. Its EINECS number is 210-800-3. This chemical's molecular formula is C4H8O2S and molecular weight is 120.17. What's more, its systematic name is ethyl sulfanylacetate. It is air sensitive. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, static electricity and fire. It is used as a reagent to determinate iron content.
Physical properties of Acetic acid,2-mercapto-, ethyl ester are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 4.66; (6)ACD/BCF (pH 7.4): 4.21; (7)ACD/KOC (pH 5.5): 104.72; (8)ACD/KOC (pH 7.4): 94.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 30.25 cm3; (15)Molar Volume: 112 cm3; (16)Polarizability: 11.99×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.072 g/cm3; (19)Flash Point: 47.8 °C; (20)Enthalpy of Vaporization: 39.45 kJ/mol; (21)Boiling Point: 157.8 °C at 760 mmHg; (22)Vapour Pressure: 2.7 mmHg at 25°C.
Preparation: this chemical can be prepared by thioglycollicacid and ethanol by heating. This reaction will need solvent sulfuric acid with the reflux time of 24 hours. The product is gained by collecting the cut fraction of the temperature of 155-158 °C at atmospheric fractionation.
Uses of Acetic acid,2-mercapto-, ethyl ester: it can be used to produce (2-cyano-ethylsulfanyl)-acetic acid ethyl ester at the ambient temperature. It will need reagent sodium ethoxide with the reaction time of 14 hours. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable, so you should keep it away from sources of ignition - No smoking. It is toxic if swallowed. It is irritating to eyes and skin. 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).
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3
(2)InChIKey: PVBRSNZAOAJRKO-UHFFFAOYSA-N
(3)Canonical SMILES: CCOC(=O)CS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689. | |
| rat | LD50 | intraperitoneal | 176mg/kg (176mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. | |
| rat | LD50 | oral | 178mg/kg (178mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 20, Pg. 575, 1974. |