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5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile
5-AMINO-1-(2,6-DICHLORO-4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE-3-CARBONITRILE · 5-Amino-3-cyano-(2,6-dichloro-4-trifluoromethyl-phenyl)pyrazole · Pyrazole ring · Pyrazole core · Arylpyrazolenitrile · 5-Amino-3-cyano-1-(2 · FIPRONIL INTERMEDIATE · Fipronil DetrifluoroMethylsulfinyl
Identifikatoren & physikalische Daten
| CAS No. | 120068-79-3 |
|---|---|
| Summenformel | C11H5Cl2F3N4 |
| Durchschnittliche Molmasse | 321,08 g/mol |
| Monoisotopische Masse | 319,9843361 g/mol |
| SMILES | N#Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1 |
| InChIKey | QPZYPAMYHBOUTC-UHFFFAOYSA-N |
| PubChem CID | 3303913 |
| EC No. | 421-240-6 |
| DTXSID | DTXSID20391260 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 398 |
| Schmelzpunkt | 132-141 °C |
| Siedepunkt | 433.0±45.0 °C(Predicted) |
| Dichte | 1.65±0.1 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -1.27±0.14(Predicted) |
| Farbe | Light Yellow to Light Brown |
| InChI | InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2 |
| InChIKey | QPZYPAMYHBOUTC-UHFFFAOYSA-N |
| SMILES | N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=CC(C#N)=N1 |
| CAS Datenbank | 120068-79-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)WarningH302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
|---|---|
| Regulatorische Informationen | Status: Active Update: 30-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19660Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8495 |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2 (33.3%)Aquatic Chronic 2 (100%)Hazardous to the aquatic environment (chronic) - category 2Aquatic Chronic 2 |
| Zollcode | 2933.19.4300 |
Anwendungen & Verwendung
Verwenden
Fipronil Detrifluoromethylsulfinyl is an intermediate in the synthesis of Fipronil (F342200), which is a GABA receptor antagonists and insecticides.