HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Trifluormethoxy)benzoesure
AKOS BBS-00006470 · RARECHEM AL BO 0419 · TIMTEC-BB SBB000455 · uoromethoxy)benzoic Acid · a,a,a-trifluoro-p-anisic acid · P-TRIFLUOROMETHOXYBENZOIC ACID · Anti-Trifluoroxide Benzoic Acids · 4-(TRIFLUOROMETHOXY)BENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 330-12-1 |
|---|---|
| Summenformel | C8H5F3O3 |
| Durchschnittliche Molmasse | 206,12 g/mol |
| Monoisotopische Masse | 206,0190785 g/mol |
| SMILES | O=C(O)c1ccc(OC(F)(F)F)cc1 |
| InChIKey | RATSANVPHHXDCT-UHFFFAOYSA-N |
| PubChem CID | 67613 |
| ChEMBL | CHEMBL316498 |
| EC No. | 206-352-3 |
| DTXSID | DTXSID20186633 |
| Lokaler Name | 4-(Trifluormethoxy)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 206 |
| Schmelzpunkt | 150-154 °C(lit.) |
| Siedepunkt | 203°C (rough estimate) |
| Dichte | 1.4251 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanol |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.85±0.10(Predicted) |
| Farbe | White to cream |
| BRN | 977356 |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | RATSANVPHHXDCT-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1 |
| CAS Datenbank | 330-12-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(Trifluoromethoxy)benzoic acid(330-12-1) |
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%): 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 50 reports by companies from 10 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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| 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
4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.