Simetryne
- Product NameSimetryne
- CAS1014-70-6
- MFC8H15N5S
- MW213.3
- EINECS213-801-7
- MOL File1014-70-6.mol
Chemical Properties
| Melting point | 82-83°C |
| Boiling point | 312.8°C (rough estimate) |
| Density | 1.1553 (rough estimate) |
| refractive index | 1.5500 (estimate) |
| storage temp. | 0-6°C |
| solubility | DMF: 30 mg/mL; DMSO: 30 mg/mL; Ethanol: 30 mg/mL; Ethanol:PBS (pH 7.2) (1:4): 0.2 mg/mL |
| form | Solid |
| pka | 4.05±0.10(Predicted) |
| color | White to off-white |
| Water Solubility | 0.45g/L(room temperature) |
| Merck | 13,8610 |
| BRN | 11728 |
| Henry's Law Constant | 2.2×104 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Major Application | agriculture environmental |
| InChI | 1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) |
| InChIKey | MGLWZSOBALDPEK-UHFFFAOYSA-N |
| SMILES | CCNc1nc(NCC)nc(SC)n1 |
| CAS DataBase Reference | 1014-70-6(CAS DataBase Reference) |
Safety Information
| Hazard Codes | Xn;N,N,Xn |
| Risk Statements | 22-50/53-R50/53-R22 |
| Safety Statements | 2-60-61-S61-S60-S2 |
| RIDADR | UN 3077 9/PG 3 |
| WGK Germany | 3 |
| RTECS | XY4025000 |
| HS Code | 29336990 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Acute Tox. 4 Oral Aquatic Acute 1 Aquatic Chronic 1 |
| Toxicity | LD50 orally in rats: 1830 mg/kg (Edson) |
