HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Amino-2-(trifluoromethyl)benzonitrile
4-AMINO-2-TRIFLUOROMETHYLBENZONITRILE · 5-AMINO-2-CYANOBENZOTRIFLUORIDE · 4-CYANO-3-TRIFLUOROMETHYLANILINE · 4-Amino-2-(trifL · BUTTPARK 22\01-63 · 4-Amino-2-(trifluoro · Bicalutamide-EP-Imp-D · Enazalutamide Impurity A
Identifikatoren & physikalische Daten
| CAS No. | 654-70-6 |
|---|---|
| Summenformel | C8H5F3N2 |
| Durchschnittliche Molmasse | 186,13 g/mol |
| Monoisotopische Masse | 186,04048282 g/mol |
| SMILES | N#Cc1ccc(N)cc1C(F)(F)F |
| InChIKey | PMDYLCUKSLBUHO-UHFFFAOYSA-N |
| PubChem CID | 522170 |
| EC No. | 613-800-5 |
| DTXSID | DTXSID80215711 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Schmelzpunkt | 141-145 °C(lit.) |
| Siedepunkt | 294.5±40.0 °C(Predicted) |
| Dichte | 1.37±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 0.50±0.10(Predicted) |
| Farbe | White to off-white |
| BRN | 3278074 |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2 |
| InChIKey | PMDYLCUKSLBUHO-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(N)C=C1C(F)(F)F |
| CAS Datenbank | 654-70-6(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-2-cyanobenzotrifluoride(654-70-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.6% (3 of 65) of reports.DangerH301 (13.8%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 65 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-10-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4001 |
| Hazard Classes and Categories | Acute Tox. 3 (13.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29049090 |
| R-Sätze (R) | 22-43-36/37/38-20/21/22 |
| Gefahrensymbole | Xn,T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 36-45-37/39-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralSkin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Amino-2-(trifluoromethyl)benzonitrile is used for the preparation of benzene derivatives as non-steroidal androgen receptor modulators.