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α,α,α-Trifluor-4-iodtoluol
1-IODO-4-(TRIFLUOROMETHYL)BENZENE · 4-(TRIFLUOROMETHYL)IODOBENZENE · 4-IodobenzotrifL · BUTTPARK 45\01-80 · 4-Iodobenztrifluoride · P-IODOBENZOTRIFLUORIDE · 4-IODOBENZOTRIFLUORIDE · Iodine benzotrifluoride
Identifikatoren & physikalische Daten
| CAS No. | 455-13-0 |
|---|---|
| Summenformel | C7H4F3I |
| Durchschnittliche Molmasse | 272,01 g/mol |
| Monoisotopische Masse | 271,93098279 g/mol |
| SMILES | FC(F)(F)c1ccc(I)cc1 |
| InChIKey | SKGRFPGOGCHDPC-UHFFFAOYSA-N |
| PubChem CID | 67993 |
| EC No. | 207-234-4 |
| DTXSID | DTXSID0060012 |
| Lokaler Name | α,α,α-Trifluor-4-iodtoluol |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 124 |
| Schmelzpunkt | -8.33 °C (lit.) |
| Siedepunkt | 185-186 °C/745 mmHg (lit.) |
| Dichte | 1.851 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.516(lit.) |
| Flammpunkt | 156 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear pale yellow to yellow or red |
| Wichte | 1.851 |
| Löslichkeit | Insoluble in water. |
| BRN | 1944013 |
| InChI | 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H |
| InChIKey | UDHAWRUAECEBHC-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccc(I)cc1 |
| CAS Datenbank | 455-13-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0) |
| EPA chemische Informationen | 4-Iodobenzotrifluoride (455-13-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 64 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1760 |
| Zollcode | 29039990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,T |
| hazard_note | Toxic/Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.
Herstellung & Synthese
synthetische
Synthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.