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| CAS No.: | 1071-37-0 |
|---|---|
| Name: | S-ETHYLISOTHIOUREA HYDROBROMIDE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C3H9BrN2S |
| Molecular Weight: | 185.088 |
| Synonyms: | Carbamimidothioicacid, ethyl ester, monohydrobromide (9CI);Pseudourea, 2-ethyl-2-thio-,hydrobromide (6CI,7CI);Pseudourea, 2-ethyl-2-thio-, monohydrobromide (8CI);2-Ethyl-2-thiopseudourea hydrobromide;2-Ethylisothiourea hydrobromide;Ethiron;Ethiron bromide;Ethyl imidothiocarbamate hydrobromide;Ethylisothiourea hydrobromide;Etiron;Isothuron hydrobromide;Isothuronehydrobromide;S-Ethylisothiourea hydrobromide;S-Ethylisothiouroniumhydrobromide;S-Ethylisothiuronium bromide;S-Ethylthiuronium bromide;WR 539;Carbamimidothioic acid,ethyl ester, hydrobromide (1:1); |
| EINECS: | 210-899-3 |
| Density: | 1.09g/cm3 |
| Melting Point: | 79-81 °C |
| Boiling Point: | 159.6 °C at 760 mmHg |
| Flash Point: | 50.3 °C |
| Appearance: | White Crystalline Solid |
| Hazard Symbols: | R22:Harmful if swallowed.; |
| Risk Codes: | 22 |
| Safety: | 22-36/37 |
| PSA: | 75.17000 |
| LogP: | 2.39110 |
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Specification
The Pseudourea, 2-ethyl-2-thio-, hydrobromide, with the CAS registry number 1071-37-0, is also known as 2-Ethyl-2-thiopseudourea hydrobromide. It belongs to the product categories of Metal Isotopes; Sulfur & Selenium Compounds. This chemical's molecular formula is C3H9BrN2S and molecular weight is 185.09. What's more, its systematic name is ethyl carbamimidothioate hydrobromide. It is stable at common pressure and temperature, and it should be sealed and stored at the temperature of 2 - 8 °C. What's more, it should be protected from oxides, water and light.
Physical properties of Pseudourea, 2-ethyl-2-thio-, hydrobromide are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.18; (6)#H bond acceptors: 2; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 40.9 Å2; (10)Flash Point: 50.3 °C; (11)Enthalpy of Vaporization: 39.62 kJ/mol; (12)Boiling Point: 159.6 °C at 760 mmHg; (13)Vapour Pressure: 2.49 mmHg at 25°C.
Uses of Pseudourea, 2-ethyl-2-thio-, hydrobromide: it can be used to produce bromhydrate de hexanediylbisguanidine at the ambient temperature. It will need solvent ethanol with the reaction time of 6 hours. The yield is about 86%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCSC(=N)N.Br
(2)InChI: InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H
(3)InChIKey: SWXXKWPYNMZFTE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 185mg/kg (185mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 94, Pg. 1419, 1974. |