5-Chlor-α,α,α-trifluor-2-nitrotoluol
4-CHLORO-1-NITRO-2-(TRIFLUOROMETHYL)BENZENE · 5-CHLORO-2-NITRO- · TIMTEC-BB SBB009905 · 4-Chloro-1-nitro-2- · Regorafenib impurity 119 · 2-nitro-5-fluorotrifluorotoluol · 5-Chloro-2-Nitrobenzotrifluride · 5-Chloro-2-nitrobenzotriluoride
Identifikatoren & physikalische Daten
| CAS No. | 118-83-2 |
|---|---|
| Summenformel | C7H3ClF3NO2 |
| Durchschnittliche Molmasse | 225,55 g/mol |
| Monoisotopische Masse | 224,98044068 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F |
| InChIKey | CFPIGEXZPWTNOR-UHFFFAOYSA-N |
| PubChem CID | 67052 |
| EC No. | 204-280-7 |
| DTXSID | DTXSID30151998 |
| Lokaler Name | 5-Chlor-α,α,α-trifluor-2-nitrotoluol |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 228 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 21 °C |
| Siedepunkt | 222-224 °C |
| Dichte | 1.526 g/mL at 25 °C(lit.) |
| Dampfdruck | 56-1013hPa at 130-222.5℃ |
| Brechungsindex | n20/D 1.499(lit.) |
| Flammpunkt | 217 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Wichte | 1.526 |
| Farbe | Light yellow to Yellow to Green |
| Löslichkeit | 168 mg/L (20 ºC) |
| BRN | 1973477 |
| LogP (Verteilungskoeffizient) | 3.42 at 25℃ |
| CAS Datenbank | 118-83-2(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Chloro-2-nitrobenzotrifluoride(118-83-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764 |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 2810 |
| Zollcode | 29049090 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-28-36/39-36/37/39-36 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Beschreibung
5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.
Verwenden
5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].