HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Phenoxybenzoesure
4-Phenoxybenzoic · P-PHENOXYBENZOIC ACID · NSC 246039 · RARECHEM AL BO 0319 · TIMTEC-BB SBB000542 · 4-phenoxy-benzoicaci · 4-PHENOXYBENZOIC ACID · Phenoxybenzoicacid,4-
Identifikatoren & physikalische Daten
| CAS No. | 2215-77-2 |
|---|---|
| Summenformel | C13H10O3 |
| Durchschnittliche Molmasse | 214,22 g/mol |
| Monoisotopische Masse | 214,06299418 g/mol |
| SMILES | O=C(O)c1ccc(Oc2ccccc2)cc1 |
| InChIKey | RYAQFHLUEMJOMF-UHFFFAOYSA-N |
| PubChem CID | 75182 |
| ChEMBL | CHEMBL107518 |
| ChEBI | CHEBI:72632 |
| EC No. | 218-682-5 |
| DTXSID | DTXSID6062258 |
| Lokaler Name | p-Phenoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 225 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 163-165 °C (lit.) |
| Siedepunkt | 314.35°C (rough estimate) |
| Dichte | 1.1956 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Very faint turbidity in hot methanol. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.57(at 25℃) |
| Farbe | White to slightly yellow |
| BRN | 2212463 |
| InChI | 1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15) |
| InChIKey | RYAQFHLUEMJOMF-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(Oc2ccccc2)cc1 |
| CAS Datenbank | 2215-77-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-phenoxy-(2215-77-2) |
| EPA chemische Informationen | Benzoic acid, 4-phenoxy- (2215-77-2) |
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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 27-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31809 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| RTECS-Nr. | DH6293620 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Phenoxybenzoic acid can block DNA binding of the human papillomarvirus (HPV) E2 protein. It is employed as an intermediate of Sitafloxacin, which is a fluoroquinolone antibiotic that shows promise in the treatment of Buruli ulcer.