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3,5-Bis(trifluormethyl)benzoesaeure
3,5-DI(TRIFLUOROMETHYL)BENZOIC ACID · MBT-BOA · RARECHEM AL BO 0001 · TIMTEC-BB SBB000963 · 3,5-Di-(Trifluoromethyl)Benzoi · 3,5-Bis(trifluoromethyl)benzoic · 3,5-bis(trifluoromethyl)-benzoicaci · BIS(3,5-TRIFLUOROMETHYL)BENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 725-89-3 |
|---|---|
| Summenformel | C9H4F6O2 |
| Durchschnittliche Molmasse | 258,12 g/mol |
| Monoisotopische Masse | 258,01154869 g/mol |
| SMILES | O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
| InChIKey | HVFQJWGYVXKLTE-UHFFFAOYSA-N |
| PubChem CID | 12889 |
| ChEMBL | CHEMBL3728871 |
| EC No. | 211-970-1 |
| DTXSID | DTXSID20222808 |
| Lokaler Name | 3,5-Bis(trifluormethyl)benzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 273 |
| Schmelzpunkt | 142-143 °C(lit.) |
| Siedepunkt | 223.9±40.0 °C(Predicted) |
| Dichte | 1,42 g/cm3 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, MethanolSlightly soluble in water. |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.34±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 2058600 |
| InChI | InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17) |
| InChIKey | HVFQJWGYVXKLTE-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 |
| CAS Datenbank | 725-89-3(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Bis(trifluoromethyl)benzoic acid(725-89-3) |
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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 3,5-bis(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| RTECS-Nr. | DG4448020 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.