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Pentafluorbenzoesaeure
2,3,4,5,6-PENTAFLUOROBENZOIC ACID · PERFLUOROBENZOIC ACID · 2,3,4,5,6-pentafluoropropane acid · PENTAFL · RARECHEM AL BO 0017 · Pentafluorobenzoic a · entafluorobenzoic acid · pentafluoro-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 602-94-8 |
|---|---|
| Summenformel | C7HF5O2 |
| Durchschnittliche Molmasse | 212,07 g/mol |
| Monoisotopische Masse | 211,98967037 g/mol |
| SMILES | O=C(O)c1c(F)c(F)c(F)c(F)c1F |
| InChIKey | YZERDTREOUSUHF-UHFFFAOYSA-N |
| PubChem CID | 11770 |
| ChEMBL | CHEMBL3092378 |
| ChEBI | CHEBI:46796 |
| EC No. | 210-026-6 |
| DTXSID | DTXSID4060527 |
| Lokaler Name | Pentafluorbenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 220 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Boiling point |
| Siedepunkt | 220 °C @760 [mm Hg]220 °C (lit.) |
| Physical Description | White crystalline powder[Alfa Aesar MSDS] |
| Ionization Efficiency | Negative0.6110.5Agilent XCTElectrospray ionizationammonia (10nM) |
| Schmelzpunkt | 100-102 °C (lit.) |
| Dichte | 1,944 g/cm3 |
| Flammpunkt | 219-221°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Soluble), Methanol (Slightly) |
| pKa (Säurekonstante) | 1.75(at 25℃) |
| Aggregatzustand | crystal |
| Farbe | white |
| BRN | 2054395 |
| InChI | InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14) |
| InChIKey | YZERDTREOUSUHF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F |
| CAS Datenbank | 602-94-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, pentafluoro-(602-94-8) |
| EPA chemische Informationen | Benzoic acid, pentafluoro- (602-94-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, pentafluoro- |
| Gefahrenübersicht | Causes rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 178 mg/kg)[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See 2,3,6-Trichlorobenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 3 (67.2%) |
| Protective Action Criteria (PAC) | 0.58 [mg/m3]6.4 [mg/m3]39 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29163900 |
| RTECS-Nr. | DH6195000 |
| R-Sätze (R) | 25-36/37/38 |
| Toxizität | LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68 |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 26-45-36/37/39-24/25 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Pentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2].