HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Brom-α,α,α-trifluor-m-toluidin
3-AMINO-4-BROMOBENZOTRIFLUORIDE · 2-Bromo-5-(trifluoro · 3-Amino-4-bromobenzotrifL · 4-BROMO-3-AMINOBENZOTRIFLUORIDE · 4-bromo-3-nitrotrifluorotoluene · 5-(Trifluoromethyl)-2-bromoaniline · 2-BROMO-5-(TRIFLUOROMETHYL)ANILIME · 3-Amino-4-bromobenzotrifluoride98%
Identifikatoren & physikalische Daten
| CAS No. | 454-79-5 |
|---|---|
| Summenformel | C7H5BrF3N |
| Durchschnittliche Molmasse | 240,02 g/mol |
| Monoisotopische Masse | 238,95574592 g/mol |
| SMILES | Nc1cc(C(F)(F)F)ccc1Br |
| InChIKey | PZDVFXUBTKPFSG-UHFFFAOYSA-N |
| PubChem CID | 67989 |
| EC No. | 207-227-6 |
| DTXSID | DTXSID40196496 |
| Lokaler Name | 6-Brom-α,α,α-trifluor-m-toluidin |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 159 |
| Schmelzpunkt | 47-49°C |
| Siedepunkt | 81-82 °C |
| Dichte | 1.675 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.522(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 1.31±0.10(Predicted) |
| Wichte | 1.675 |
| Farbe | Colorless to Light yellow to Light orange |
| Löslichkeit | Not miscible or difficult to mix in water. |
| BRN | 2094535 |
| InChI | 1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2 |
| InChIKey | PZDVFXUBTKPFSG-UHFFFAOYSA-N |
| SMILES | Nc1cc(ccc1Br)C(F)(F)F |
| CAS Datenbank | 454-79-5(CAS DataBase Reference) |
| NIST chemische Informationen | 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine(454-79-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (16.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3267 8/PG 2 |
| Zollcode | 29214300 |
| R-Sätze (R) | 34-36/37/38 |
| Gefahrensymbole | C,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-27-36/37/39-45-37/39 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Bromo-5-(trifluoromethyl)aniline is used in the synthesis and biochemical evaluation of series of inhibitors of hepatitis C virus (HCV) NS3 protease.