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3,5-Bis(trifluoromethyl)benzaldehyde
MBT-BAD · TIMTEC-BB SBB006661 · 3,5-Bis(trifluoromet · cas 401-95-6 manufacturer · TRIFLUOROMETHYL BENZALDEHYDE · 3,5-diCF3-benzaldehyde radical · 5-Bis(trifluoroMethyl)benzaldehyde · 3,5-DI(TRIFLUOROMETHYL)BENZALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 401-95-6 |
|---|---|
| Summenformel | C9H4F6O |
| Durchschnittliche Molmasse | 242,12 g/mol |
| Monoisotopische Masse | 242,01663372 g/mol |
| SMILES | O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
| InChIKey | LDWLIXZSDPXYDR-UHFFFAOYSA-N |
| PubChem CID | 136247 |
| ChEMBL | CHEMBL5286407 |
| EC No. | 628-052-5 |
| DTXSID | DTXSID80193141 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 234 |
| Siedepunkt | 37 °C1.3 mm Hg(lit.) |
| Dichte | 1.469 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.422(lit.) |
| Flammpunkt | 158 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 1.469 |
| Farbe | Clear colorless to yellow |
| Löslichkeit | Insoluble in water. Soluble in many organic solvents. |
| BRN | 1884058 |
| InChI | InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H |
| InChIKey | LDWLIXZSDPXYDR-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 |
| CAS Datenbank | 401-95-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 65 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98.5%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29124990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3,5-Bis(trifluoromethyl)benzaldehyde was used in the synthesis of a series of meso-3,5-bis(trifluoromethyl)phenyl-substituted expanded porphyrins.