HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brom-α,α,α-trifluor-m-toluidin
5-AMINO-2-BROMOBENZOTRIFLUORIDE · 4-BROMO-3-TRIFLUOROMETHYL-PHENYLAMINE · BUTTPARK 37\11-68 · 5-AMINO-2-BROMOBE · 5-Amino-2-bromobenzotrifluo · Amino-2-bromobenzotrifluoride · 3-Trifluoromethyl-4-bromoanili · 2-BROMO-5-AMINOBENZOTRIFLUORIDE
Identifikatoren & physikalische Daten
| CAS No. | 393-36-2 |
|---|---|
| Summenformel | C7H5BrF3N |
| Durchschnittliche Molmasse | 240,02 g/mol |
| Monoisotopische Masse | 238,95575 g/mol |
| SMILES | Nc1ccc(Br)c(C(F)(F)F)c1 |
| InChIKey | YGNISOAUPSJDJE-UHFFFAOYSA-N |
| PubChem CID | 67852 |
| EC No. | 206-885-1 |
| DTXSID | DTXSID50192540 |
| Lokaler Name | 4-Brom-α,α,α-trifluor-m-toluidin |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| 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(lit.) |
| Siedepunkt | 81-84 °C0.5 mm Hg(lit.) |
| Dichte | 1.6925 (rough estimate) |
| Brechungsindex | 1.5320 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Solid:crystalline |
| pKa (Säurekonstante) | 2.67±0.10(Predicted) |
| Farbe | White to Orange to Green |
| pH | 6.86 at 25℃ and 10g/L |
| BRN | 641589 |
| InChI | 1S/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2 |
| InChIKey | YGNISOAUPSJDJE-UHFFFAOYSA-N |
| SMILES | Nc1ccc(Br)c(c1)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 2.7 at 30℃ |
| CAS Datenbank | 393-36-2(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-2-bromobenzotrifluoride(393-36-2) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | 2811 |
| Zollcode | 29214300 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
4-Bromo-3-(trifluoromethyl)aniline has been used in the preparation of:2,5-dibromo-(trifluoromethyl)benzene and 2-bromo-5-iodo-(trifluoromethyl)benzeneAUY954, an aminocarboxylate analog of FTY720, a low nanomolar, monoselective agonist of the sphingosine-1-phosphate receptor