Simetryne
- Product NameSimetryne
- CAS1014-70-6
- CBNumberCB0232238
- MFC8H15N5S
- MW213.3
- EINECS213-801-7
- MDL NumberMFCD00078720
- MOL File1014-70-6.mol
- MSDS FileSDS
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
| Symbol(GHS) |
 
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| Signal word | Warning | |||||||||
| Hazard statements | H302-H410 | |||||||||
| Precautionary statements | P264-P270-P273-P301+P312-P391-P501 | |||||||||
| 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) | |||||||||
| NFPA 704: |
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