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3,4,5-Trifluorobenzoic acid
BUTTPARK 30\01-46 · RARECHEM AL BO 0682 · 3-flurobenzenenitrile · 3,4,5-Trifluorobenzoic · 3,4,5-TRIFLUOROBENZOIC ACID · 3,4,5-Trifluorobenzoicacid98% · Benzoic acid, 3,4,5-trifluoro- · 3,4,5-Trifluorobenzoic acid 98%
Identifikatoren & physikalische Daten
| CAS No. | 121602-93-5 |
|---|---|
| Summenformel | C7H3F3O2 |
| Durchschnittliche Molmasse | 176,09 g/mol |
| Monoisotopische Masse | 176,008514 g/mol |
| SMILES | O=C(O)c1cc(F)c(F)c(F)c1 |
| InChIKey | VJMYKESYFHYUEQ-UHFFFAOYSA-N |
| PubChem CID | 853154 |
| EC No. | 624-063-4 |
| DTXSID | DTXSID50357399 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 173 |
| Schmelzpunkt | 97-99 °C (lit.) |
| Siedepunkt | 116-118C/100Torr |
| Dichte | 1,12g/cm |
| Brechungsindex | 1,471-1,473 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.46±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 7476737 |
| InChI | InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12) |
| InChIKey | VJMYKESYFHYUEQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=C(F)C(F)=C1 |
| CAS Datenbank | 121602-93-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3,4,5-trifluoro- (121602-93-5) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4,5-Trifluorobenzoic acid is an isomer of 2,3,6-Trifluorobenzoic acid (T790050), and both are deriatives of Benzoic acid (B203900). 3,4,5-Trifluorobenzoic acid is also part of a group of compounds that have potential inhibitory activity towards d-amino acid oxidases, deeming them capable of treating mental disorders such as schizophrenia.