3-Nitro-α,α,α,4-tetrafluortoluol
1-FLUORO-2-NITRO-4-(TRIFLUOROMETHYL)BENZENE · FNBT · TIMTEC-BB SBB009902 · 4-Fluoro-3-nitrobenz · Fluoro-3-nitrobenzotrifluor · 4-Fluoro-3-nitrobenzofluoride · 4-Fluoro-3-Nitrobenzotrifluori · 3-nitro-4-fluorotrifluorotoluol
Identifikatoren & physikalische Daten
| CAS No. | 367-86-2 |
|---|---|
| Summenformel | C7H3F4NO2 |
| Durchschnittliche Molmasse | 209,1 g/mol |
| Monoisotopische Masse | 209,00999122 g/mol |
| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)ccc1F |
| InChIKey | HLDFCCHSOZWKAA-UHFFFAOYSA-N |
| PubChem CID | 67778 |
| EC No. | 206-702-5 |
| DTXSID | DTXSID5073169 |
| Lokaler Name | 3-Nitro-α,α,α,4-tetrafluortoluol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 225 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Siedepunkt | 92 °C15 mm Hg(lit.) |
| Dichte | 1.494 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.462(lit.) |
| Flammpunkt | 92 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Sparingly)Insoluble in water. |
| Aggregatzustand | Liquid |
| Farbe | deep greenish-yellow |
| BRN | 1880508 |
| InChI | 1S/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H |
| InChIKey | HLDFCCHSOZWKAA-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(ccc1F)C(F)(F)F |
| CAS Datenbank | 367-86-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Fluoro-3-nitrobenzotrifluoride(367-86-2) |
| EPA chemische Informationen | Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)- (367-86-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (87.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (87.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29049090 |
| R-Sätze (R) | 10-36/37/38 |
| Gefahrensymbole | Xi,F |
| hazard_note | Flammable/Irritant |
| Sicherheitshinweise (S) | 26-24/25-16 |
| Gefahrenklasse | 6.1Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
4-Fluoro-3-nitrobenzotrifluoride is used in the pre-column derivatization technique for HPLC with UV/VIS spectrophotometric detection of polyamines. It may be used as derivatization reagent for the HPLC determination of polyamines. It was also used in the synthesis of 2-nitro-4-trifluoromethylphenylhydrazine, derivatization reagent for 1,2-diol compounds and oxo-steroids. [3-(2-nitro-4-trifluoromethylphenyl)aminophenyl]dihydroxyborane, derivatization reagent for 1,2-diol compounds and oxo-steroids3 1-(3-chlorophenyl)-5-trifluoromethyl-3-hydrobenzimidazol-2-one