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| CAS No.: | 16982-21-1 |
|---|---|
| Name: | Ethyl thiooxamate |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C4H7NO2S |
| Molecular Weight: | 133.171 |
| Synonyms: | Ethyl 2-thiooxamate;NSC 174676;Ethylamino(thiocarbonyl)carboxylate;Ethylthiocarbamoylformate;Ethyl 2-amino-2-thioxoacetate;2-Thiooxamic acid ethylester;(Amino)(thioxo)acetic acid ethyl ester;Oxamic acid, 2-thio-, ethyl ester(7CI,8CI);Aceticacid, aminothioxo-, ethyl ester (9CI); |
| Density: | 1.247 g/cm3 |
| Melting Point: | 62-65 °C(lit.) |
| Boiling Point: | 199.2 °C at 760 mmHg |
| Flash Point: | 74.2 °C |
| Appearance: | yellow needles |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 84.41000 |
| LogP: | 0.53590 |
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Specification
The Acetic acid,2-amino-2-thioxo-, ethyl ester, with CAS registry number 16982-21-1, belongs to the following product categories: (1)Miscellaneous; (2)Aliphatics; (3)Metal Isotopes; (4)Sulfur & Selenium Compounds. It has the systematic name of ethyl amino(thioxo)acetate. This chemical is a kind of yellow needles. And it should be stored at the temperature of -20°C.
Physical properties of Acetic acid,2-amino-2-thioxo-, ethyl ester: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.29; (8)ACD/KOC (pH 7.4): 28.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.63 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 33.17 cm3; (15)Molar Volume: 106.7 cm3; (16)Polarizability: 13.15×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 74.2 °C; (20)Enthalpy of Vaporization: 43.54 kJ/mol; (21)Boiling Point: 199.2 °C at 760 mmHg; (22)Vapour Pressure: 0.346 mmHg at 25°C.
Preparation: this chemical can be prepared by oxalamic acid ethyl ester. This reaction will need reagent P2S5.
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Uses of Acetic acid,2-amino-2-thioxo-, ethyl ester: it can be used to produce oxalic acid-2-ethyl ester-1-amide-1-hydrazone. This reaction will need reagents ethanol, hydrazine hydrate.
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When you are using this chemical, please be cautious about it as the following:
The Acetic acid,2-amino-2-thioxo-, ethyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(=S)N
(2)InChI: InChI=1/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
(3)InChIKey: YMBMCMOZIGSBOA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
(5)Std. InChIKey: YMBMCMOZIGSBOA-UHFFFAOYSA-N